Miscellaneous Commands
The commands described in this section are generally more
simple in nature than those of previous sections. Some are perhaps
obsolete, but included for the sake of completeness.
* Menu:
* Syntax:: Syntax of the miscellaneous commands
* Function:: Purpose of each of the commands
Syntax of miscellaneous commands
---------------------------------------------------------------------------
File handling:
OPEN UNIT integer NAME filename [WRITe ] [UNFORMatted [CONVert NATIVE|BIG_ENDIAN|LITTLE_ENDIAN ]]
[READ ] [FILE]
[APPEnd] [FORMatted]
[EMAP] [CARD]
LOWEr ! Force the case of output file names
UPPEr ! "
CLOSe UNIT integer [DISPosition KEEP ]
[DISPosition DELEte]
REWInd UNIT integer
REWFalse ! do not allow rewinds during trajectory I/O
REWTrue ! allow rewinds during trajectory I/O
INQUire ! get a list of open files and their qualifiers, only from CHARMM
! possible
STREam [ UNIT integer ] [ repeat(argument) ]
[ file_specification ] ! Call another input file
OUTUnit integer ! Redirect output to a different unit.
RETUrn ! Return to the previous unit
---------------------------------------------------------------------------
DEFIne keyname SELE atom_selection END
SYSTem "shell-cmd" ! Execute a shell command (Unix)
STOP ! Terminate CHARMM
USER .... ! Invoke a user supplied subroutine (USERSB)
PREF ! Print out pref.dat keywords that were used during
! compilation of running executable
[ECHU [integer]] ! Print remainder of commandline to OUTU or to file open on
ECHO .... ! the unit specified with ECHU integer. Just ECHU resets
! echo-unit to OUTU.
---------------------------------------------------------------------------
TITLe manipulation:
TITLe [COPY] ! Specify the main "write" title
WRITe TITLe [UNIT int] ! output a title to the specified unit without
! closing the file and without initial "*"s.
! ***** (only from main command parser)
---------------------------------------------------------------------------
Control levels:
TIME {integer} ! Specify the timing level for performance evaluation
{NOW } ! Show current time.
{DIFF } ! Show elapsed time since last timed event
DATE ! Display the current date and time
WRNLev int [NODE int]! Set the warning print level. Higher values mean
! more warnings printed (default: 5).
! If running in parallel, only node 0 is modified
! unless another node is specified.
PRNLev int [NODE int]! Set the print level. Higher values mean
! more printout (default: 5) (default: all nodes).
IOLEv int [NODE int] ! Set the I/O level (not for normal use)
BOMBlev integer ! Set the error termination level
NOBOmb ! Don't bomb on typing errors (same as BOMBlev -1).
FASTer [integer] ! Specify efficiency level
[OFF ] ! Disable fast routines
[DEFAult] ! Use fast routines if possible.
[ON ] ! Use fast routines, otherwise error.
[SCALar ] ! Use scalar fast routines.
[VECTor ] ! Use vector fast routines.
[VPAR ] ! Use vector/parallel fast routines.
[CRAYvec] ! Use vectorized CRAY fast routines.
LONG ! specify long line output (<256 characters)
SHORT ! specify short line output (<80 characters)
IOFOrmat [EXTEnded ]! specify PSF file format
[NOEXtended]! EXTEnded for new I10 atom number and A8 PSF entries
! NOEXtended for old I5 atom number and A4 PSF entries
---------------------------------------------------------------------------
Quick and simple structure analysis:
QUICK { repeat(atom-spec [COMP] ) } ! one atom - position and projection
Q ! two atoms - distance
! three atoms - angle
! four atoms - dihedral
! five - list positions only
! six - puckering parameters
! seven or more - list positions only
atom-spec::= { residue-number atom-name }
{ segid resid atom-name }
{ BYNUm atom-number }
{ atom-selection [MASS] }
{ atom-number *** }
If only one atom is specified its position will be printed as well as
its relationship to the previously defined axis (if any).
(e.g. COOR AXIS command, see *note axis:(corman.doc) ).
If the keyword "COMP" immediately follows an atom specification
(or atom selection), then the comparison coordinate value(s) will be used
for that atom only.
If atom selections involving multiple atoms are specified, the center
of geometry or center of mass of each atom selection will be used as the
coordinate for the analysis. Note that if mass weighting is used, the
keyword MASS must immediately follow the associated atom selection.
The puckering parameters are the Cremer & Pople parameters Q, theta, and phi,
see: D. Cremer and J. A. Pople, JACS 97:6, page 1354, 1975.
*** This is the old syntax. It may be used only if ALL atoms are specified
in this manner (simple integers) and no COMP feature is allowed.
The QUICK command sets the following substitution paramters
(for use subsequent commands);
one atom specified - ?XVAL, ?YVAL, ?ZVAL
two atoms specified - ?DIST
three atoms specified - ?THET
four atoms specified - ?PHI
six atoms specified - ?Q, ?THET, ?PHI
Some examples:
--- bond distance using atom selections ------------
quick sele atom aseg 53 HN end sele atom aseg 53 N end
--- Angle using atom selections ------------
quick sele atom aseg 53 HN end -
sele atom aseg 53 N end -
sele atom aseg 53 CA end
--- Dihedral using atom selections ------------
quick sele segi buta .and. type C4 end -
sele segi buta .and. type C3 end -
sele segi buta .and. type C2 end -
sele segi buta .and. type C1 end
--- Dihedral using segid/resid/atom ------------
quick buta 1 C4 buta 1 C3 buta 1 C2 buta 1 C1 end
--- Using simple atom numbers -----
q 1 2 4 ! bond angle involing atoms 1-2-4
q 1 2 4 6 ! dihedral involving atoms 1-2-4-6
--- Using a mixture of formats -----
q 1 CL 2 N sele ires 4 end MASS B 1 C COMP
! dihedral involving atoms:
! ires 1 CL -- ires 2 N -- center of mass of ires 4 --
! and the comparison coordinate value of atom B 1 C.
--- distance between center of mass of two segments-----
quick sele segid A end MASS sele segid B end MASS
--- distance between an atom and its comparison coordinate value-----
quick sele atom aseg 53 HN end sele atom aseg 53 HN end COMP
---------------------------------------------------------------------------
Force and energy dump:
FRCDump [UNIT integer]
---------------------------------------------------------------------------
Get integer code of a chemical type name:
AIDX {chemname}
Example: given the mass statement (in RTF/PARA file)
...
MASS -1 CC 12.01100
...
the commmand
AIDX CC
returns the internal integer code corresponding to chemical atom type CC.
Aside from printing the result, it is also returned in ?AIDX. This is
useful to modify an atom type, e.g., during an alchemical mutation in
PERT, e.g., SCALar TYPE SET ?AIDX SELE <someatom> END.
---------------------------------------------------------------------------
RANDom and IRANdom specifications:
RANDom OLDRandom
CLCG
UNIForm [SCALe scale] [OFFSet offset] [ASIN] [ISEEd iseed]
GAUSsian sigma [ACOS]
IRANdom [SERIes int] [SETUp] [BEGInt int] [ENDInt int]
[SEED int]
---------------------------------------------------------------------------
Run control:
Command line sustitutions:
SET parameter string ! Define a parameter
CALC parameter arithmetic_expression ! Evaluate an arithmetic expression
command ........ @parameter ........ ! use a parameter in a command
command ........ @?parameter ........ ! existance of parameter
command ........ ?energy-term ........ ! use an energy value in a command
command ........ ?corman-value ........ ! use a corman value in a command
SHOW [BUILtins] ! list all "?" substitution values.
SHOW PARAmeters [VERBose] ! list contents of parameter table
IF [parameter] [ EQ ] [ string] [THEN] command ! process a conditional
[string** ] [ NE ] ! (**= single character not allowed
[.EQ.] unless from @ or ? variables)
[.NE.]
!
IF [parameter] [ GT ] [ value ] [THEN] command ! process a conditional
[value** ] [ LT ] ! (**= single character not allowed
[ GE ] unless from @ or ? variables)
[ LE ]
[ AE ] ! AE = almost equal (diff<0.0001)
[.GT.]
[.LT.]
[.GE.]
[.LE.]
[.AE.]
The following forms are also allowed, and may be nested
IF ... THEN
statements
ENDIF
IF ... THEN
statements
ELSE
statements
ENDIF
GOTO label ! A branching command
LABEL label ! Label (up to 20 characters)
that may be branched to
INCRement parameter [ BY value ] ! Do an addition
DECRement parameter [ BY value ] ! Do a subtraction
GET parameter UNIT int ! read a parameter string
FORMat [ (format_spec) ] ! Specify a format for encoding.
TRIM parameter [ FROM integer ] [ TO integer ] ! Take a substring
---------------------------------------------------------------------------
MMQM [atom-selection] [UNIT integer] [NCHAr integer]
! Write selected QM atoms together
GAUSSIAN_HEADER ! with the rest of atoms as charges
<gaussian commands> ! as input to GAUSSIAN program
END
GAUSSIAN_BASIS
<optional gaussian general basis set specification or other input>
END
NCHAr specifies the number of characters of the atom type that will be output.
The default is one (NCHAr=1) such that, for example, for that atom type HG1,
only the character H will be printed in the output file.
If CHARMM is compiled with Q-Chem then MMQM is slightly modified to function
as a Q-Chem input writer instead of Gaussian. The modified routine should be
called in the following way.
MMQM [atom-selection] [UNIT integer]
$rem section
$molecule section but do not $end it
QCHEM_MOLECULE
$end for $molecule section
QCHEM_MISC
add any additional Q-Chem input sections
END
---------------------------------------------------------------------------
DEADline commands:
DEADline [CPU real] [CLOCk real] ! Time limits for job
[SYNTAX ATLImit]
ATLIimit alternate_command ! Execute if limits reached
---------------------------------------------------------------------------
For assignment:
parameter::= string containing alphanumeric or non-alphanumeric characters
(no white-space (blanks or tabs)
For substitution:
parameter::= string-containing- alphanumeric-characters
parameter::= {string containing lphanumeric or non-alphanumeric characters}
energy-term::= see *note eterm:(energy.doc)Skipe.
---------------------------------------------------------------------------
Purpose of the various miscellaneous commands
1) The OPEN command is used to open logical units to specific files specified
from the input file rather than logical name aasignements made prior
to the run. This is the recommended procedure to access a file
within the program. OPEN can be used to redirect the output that
appears on unit 6 to different files by opening unit 6 in the middle
of a run. The APPEnd keyword causes output to be appended to the
output file; useful if you want to get back to your normal output
file without sacrificing the first part of it.
For reading and writting EMAP files, the EMAP keyword must be specified and EMAP READ|WRITe must be used .
The case of filenames opened for WRITE access may be specified with
the LOWEr or UPPEr commands.
2) The CLOSe command closes a logical unit. This frees the associated file
and logical unit so that they can be used for other purposes. The
default disposition of the file is KEEP.
3) The REWInd command
The REWInd command causes the requested logical unit to
be rewound. When used with the STREam command, a particular sequence can
be used more than once.
4) The STREam command
The steam command allows the input of command sequence
to be shifted to another file. This is useful when parts of an
input file are to be used many times or used by many different
calculations. The only input value is the unit number to transfer to.
In place of a unit number, a file may be specified. Stream files
must be card format and should begin with a title.
Arguments may be set by the stream command. Arguments must
not contain any blanks (or other delimiting characters). They
are assigned to the variable IN1, :/RAIN2, IN3, etc.. The command;
STREam filename arg1 arg2 arg3 arg4
is functionally equivalent to;
SET IN1 arg1
SET IN2 arg2
SET IN3 arg3
SET IN4 arg4
STREam filename
This simplifies the use of passed parameters to a stream file.
5) The RETUrn command
The return command causes the input of command sequence
to return to the stream that called the current stream. Streams
may be nested to upto 20 calls. There are no parameters for this command
---------------------------------------------------------------------------
6) The DEFIne command
This command allows the user to specify selection keywords.
This command must contain a keyword and an atom selection. The
keyword may then be used in subsequent atom selections. The keywords
may not be abbreviated.
7) The SYSTem command
Allows shell commands (sh, csh, ksh, etc.) to be executed from
within CHARMM. NOTE: CHARMM assumes all shell commands are protected
by double quotes, e.g., system "awk -f file.awk p1=1 p2=3 filename >
filout" will process the file filename using the awk script file.awk
and the parameters p1=1, p2=3 placing output in file fileout.
8) The STOP command
The STOP command causes the program to terminate and to
ignore all command that follow this command. This is useful for
making temporary modifications to input files.
Note: this command is only available from the main program.
9) The USER command, see *note user:(usage.doc)Interface.
10) The PREF command will print out the pref.dat keywords that were
used in the current executable. The purpose is to allow the user
to probe the executable about whether the feature(s) that are
desired were in fact compiled into the executable and whether
one can expect certain features to work. Currently these are the
keywords that will be checked for and printed. If keywords other
than the following were used, they will not be detected or printed.
ACE ADUMB AIX370 ALLIANT ALPHA ALPHAMP AMBER APOLLO ARDENT
ASPENER BANBA BLOCK BUFFERED CADPAC CFF CHARMMRATE CM5 CMPI
COMMEASURE CONCURR CONVEX CRAY CRAYVEC CRAY_1DFFT CSPP
DEBUG DELTA DIMB DMCONS DOCK EISPACK ETHER
FILEINPUT FILEOUTPUT FMA FOURD FSSHK GAMESS GBFIXAT
GBINLINE GENCOMM GENETIC GLDISPLAY
GNU GRAPE GWS HMCM HPUX IBM IBMRS IBMSP IBMVM IMCUBES INTEL
IPRESS IRIS JUNK LARGE LATTICE LDLAN LDM LDMGEN LMC
LONEPAIR LONGLINE LRST MANYNODES MBOND MC MCSS MMFF MOLVIB
MPI MTS MULTCAN NIH NOCORREL NODISPLAY NOGRAPHICS
NOIMAGES NOLDMUP NOMISC NOPARASWAP NOST2 NOVIBRAN NO_BYCC
NO_BYCU OLDDYN OS2 OTHERPARSHK PARAFULL PARALLEL
PARALLELSHK PARASCAL PARVECT PATHINT PBC PBCUBES PBEQ
PBEWALD PBOUND PERT PM1 PMEPLSMA PNOE POINTER_KEYWORD POLAR
POSIX PREFMSI PRIMSH PVM PVMC QUANTA QUANTUM REDUCE
REPDEB REPLICA RGYCONS RISM RXNCOR SAVEFCM SCALAR SCHED
SGIMP SGMD SHAPES SHMEM SINGLE SOCKET SOFTVDW T3D T3E TERRA
TIMESTAMP TNPACK TRAVEL TSM UNICOS UNIX UNUSED VAX VECTOR
XDISPLAY XLARGE XSMALL YAMMP
See also subst.doc for variable substitutions for detecting
the keywords.
---------------------------------------------------------------------------
11) The TITle command is used to modify TITLEA which is used whenever
a file is written. This title is normally filled only in the
CHARMM startup procedure. If the COPY keyword is used, then
the TITLEB (the title from the most recently read file) is
copied to TITLEA. Otherwise, a valid title specification should
follow this command.
---------------------------------------------------------------------------
12) The TIMEr command sets the value of TIMER in COMMON /TIMER/ to the
specified value. This variable is used to time different functions
in the program.
1 will print out the time to evaluate ENERGY.
2 will print out individual component times in ENERGY, and
the times for various components of the EXEL nbonds update.
13) The WRNLEV command sets the value of the WRNLEV variable in
COMMON /TIMER/ to the specified value. This is used in WRNDIE
and elswhere. Suggested values for future use:
-5,5 warnings associated with fatal errors (see BOMBlev).
5 default should print brief warning and error messages
for conditions that will affect outcome.
6 more extensive information on errors and some information
on normal partial results and conditions
7 verbose error messages and more normal processing
information for debugging
8 all information that might be relevent to an error condition
plus checking results
9,10 debugging levels for anything you might concievably want.
10 or higher for term by term outputs from energy routines, or
other tasks where huge amounts of data useful only in
debugging might be generated.
14) The BOMBlev command sets the level which determines the types of
errors which will terminate the program. The default is zero.
A value of -1 is suggested for interactive use. Suggested values are;
-5,-4 Limit exceeded type of errors. Run only as debug.
-3,-2 Severe errors where results will be incorrect if continued.
-1 Moderatetly severe errors, results may be bad.
0 Parsing type errors. Some important warnings.
1,2 Serious warnings.
3,4,5 Assorted minor warnings (see WARNlev for their suppresion).
15) The FASTer command controls when and whic fast energy routines will be used.
Certain conditions must be met in order to use the fast routines. If
the fast routines are requested and cannot be used, an error message will
be issued and the slow routines will be substituted. Also, there is less
error checking for the fast routines. See *note fast:
(energy.doc)fast.
---------------------------------------------------------------------------
16) The SET command sets up a command line parameter. The command line
parameters will be substituted into the command line by the
command line reader when it encounters the symbol "@".
A command line parameter token can now be a string rather than just one of the
single characters 0-9,a-z,A-Z. For substitution a token is indicated by the use
of the @ character as before. Arrays can be made by preceeding the array
indices with '@@', e.g. @segid@@j can be used to loop over parameter tokens
segid1, segid2, ...
(Note: Pete Steinbach's precursor to PARSUB, called to first substitite
parameters preceeded by '@@'. Allows parameters to reference array elements.
Mar 20, 1998)
The token is end-delimited by any
non-alphanumeric character. In the case that the token is not found in the
parameter table, a check is made to see if the first character of the token is
itself a token in the parameter table. If this single character token is in the
table, the corresponding value is substituted -- this is the necessary scheme
to allow backwards compatibilty with the old parameter substitution, which
allowed parameters embedded in strings. For unambiguous token detection,
"protect" the token with brackets {} --- this allows for the use of non
alphanumerics in tokens such as -,_. To test whether a token is in the
parameter table, use @?token. This will substitute 1 if token is in the table,
0 if not. This is useful (in conjuction with the IF command) for setting
defaults. (Note thar @? takes precedence over any of the built-in parameters
such as ?ENER etc. --- it is parsed first).
eg.
SET outfile = myjob
OPEN UNIT 1 WRITE CARD NAME @outfile.dat
In the above example the token is delimited by the "." in the filename
and the value "myjob" is substituted in place of "@outfile", resulting
in an unit 1 being attached to the file "myjob.dat".
To protect a token from surrounding alphanumerics, use brackets,
eg.
OPEN UNIT 1 WRITE CARD NAME @{outfile}today.dat
File name becomes "myjobtoday.dat".
The token is taken to be whatever is delimited by the brackets --- thus
the token may in this case may also contain non-alphanumerics.
eg.
SET max-temp = 500.
DYNA VERLET FINALT = @{max-temp} ... etc...
For backwards compatibility, get token, check in table, if not present,
then drop back to first character of token and check again.
Substitute appropriately.
eg.
SET 1 rdie
OPEN UNIT 1 WRITE CARD NAME @15.dat
will result in a file named rdie5.dat
Substitution operator @?
To test the presence of a token in the parameter table use the @? operator.
If the token is present, the value substituted is 1, if not 0.
This is useful for setting defaults:
eg.
if @?{max-temp} .eq. 0 set max-temp 300.
At present the parameter table is dimensioned as follows:
Maximum number of parameters: 256
Maximum token length: 32
Maxiumum value length: 128
For current sizes use command SHOW PARAmeters VERBose (see below).
---------------------------------------------------------------------------
16) The SHOW command prints the available command line substitution
parameters.
SHOW by itself or with BUILtin keyword prints the parameters set internally
by the program functions, such as ?ENER, ?RMS etc.
SHOW PARAmeters lists the user defined @ command substitution parameter table.
The VERBose keyword prints table limits on string sizes for tokens and values.
18) The IF command will optionally execute a command based on the
value of the parameter used. Example;
IF 1 GT 25.0 PRINT COOR
The "EQ" and "NE" operations only compare strings. Thus the string
"2.00" would not be equal to "2.0" with these conditions. The options
requesting a value, do a value comparison.
The AE option will test if two values are almost equal (difference
less than 0.0001). This avoids the problem of round off error in
loop counters (i.e. values like 3.999999).
19) The GOTO command will rewind the current input stream and search for
the requested label. For the sake of efficiency, frequent use of this
command (i.e. looping) should not be used with long input files.
20) The LABEL command does nothing except mark the presence of a label
(up to 20 characters in length) to be used by the GOTO command.
---------------------------------------------------------------------------
21) The INCRement command will modify the selected parameter. If a value
is not specified, then a value of 1.0 will be used. Example
INCR 1 BY 2.0
22) The DECRement command is identical to the INCRement command except
that a subtraction is done. The purpose of this command is to allow
the subtraction of parameters. For example, the sequence;
SET 1 ?ENER
DECR 1 BY ?HARM
WRITE TITLE UNIT 30
* @1
*
will compute the total energy less the constraint energy and write it
to a file.
23) The FORMat command allows the user to specify the format for
ALL subsequent calls to ENCODF. This can be used to format the output
of titles or other internal strings. Here are some examples;
FORMat (I5) - All values will be integers. Good for looping and such.
FORMat (F12.4) - Just what it says.
FORMat - Reverts to current scheme for ENCODF (1PG14.6) followed
by trimmimg
FORMat (A12) - Won't work...
If an integer format is used, the real value will be rounded to the
nearest integer. The parenthesies are required around the format specified.
If several different formats are needed, then the FORMat command should
preceed each different required usage.
NOTE: Not all string manipulation commands call ENCODF. The SET command
does not. The INCRement command does, so the sequence;
FORMat (f10.5) ! specify the format
INCRement a by 0.0 ! apply the format to variable "a"
may be used to format a particular variable without modifying its value.
---------------------------------------------------------------------------
24) The TRIM command allows a substring of a parameter to replace the
same parameter. The FROM value determines the first character to be kept
(default first nonblank character), and the TO value determines the last
character to be kept (last nonblank character). If a TO value that is larger
than the length of the current parameter is used, blanks will be padded at
the end.
Preceding blanks may be added by;
SET 5 ! set parameter five to the null string
TRIM 5 to 10 ! convert parameter five to a string with 10 blanks
SET 6 @5@6 ! add these 10 blanks to parameter six
This command may be used for general formatting.
---------------------------------------------------------------------------
25) The DEADline command sets CPU and/or clock-time limits. These
limits are checked in DCNTRL,ECNTRL, and GAUSHS (the parameter-fitting
routine) at regular intervals. When a deadline has been reached the
routine exits normally. This is useful when you have to stop computing
before a given time of day (taking advantage of lower charge during the night
or some such) or when you want to get some useful results and you are not
sure that you can actually stay within the CPUlimit in a given batch queue.
Keyword CPU <real> specifies that <real> CPUminutes from the
time the command is given is to be one deadline.
Keyword CLOCk <real> sets the time HH.MM (in 24-hour format) as
one deadline. The routine assumes that if the command is issued after
the specified time, you mean the following day. (If at 6 pm you start
a job containing the line DEAD CLOC 13.00 CPU 600. your minimization
will run until 600 CPU-minutes have been used, or until 1 pm the next
day, whichever comes first.)
26) The ATLImit command can be given at any point in the input file.
CHARMM checks before reading each command if either of the DEADlines
(CPU or CLOCk) has been reached. If this is the case the alternate_command
of the most recent ATLImit command is executed. This would typically be
a GOTO SHUTdown or some other simple thing, but could be any CHARMM command.
Currently the alternate_command is limited to 80 characters.
27) Substitutions and punctuation in command input.
"!" Ignore this and all subsequent characters on this line
"-" If this is the last character of a line then the following
line is a continuation
"*" As a first character indicates a title line. Alone on a
line indicates a title terminator.
"$" The default delimiter
"* % # +" Atom selection wildcards, alone or in a word
* matches any string of characters (including none),
% matches any single character,
# matches any string of digits (including none),
+ matches any single digit.
"@" Command parameter substitution
"?" Energy value substitution
---------------------------------------------------------------------------
28) File inquiry. The inquiry command (from CHARMM) may be used to
get a list of currently open files. This is very useful in interactive
sessions when one has forgotten which FORTRAN units are already assigned.
The command won't work if the files are assigned outside of CHARMM.
---------------------------------------------------------------------------
29) Random number generation has as of October 2009 its own document
file: random.doc
---------------------------------------------------------------------------
30) The CALC command allows the evaluation of any fortran-admissible
arithmetic expression. It supports most of the normal fortran functions
such as COS, SIN, TAN, EXP, LN, LOG, TANH, etc... Any number of parenthesis
nesting is allowed. The substitution parameters @ is allowed directly. The
substitution parameters ? can also be used but the character chain must
be surrounded by blanks to be properly recognized; e.g., COS( ?pi ) is
ok but not COS(?pi). Otherwise, there can be any number of blanks
between the quantities involved in the arithmetic expression. See the
testcase calc.inp for examples.
Note: All transcedental functions work in natural units (not degrees).
---------------------------------------------------------------------------
31) Writing input for GAUSSIAN series of programs. Selected atoms are
treated as quantum atoms while the rest of the system is put at the
end of the file in a format ready for CHARGE command within GAUSSIAN
(must be at least version 92) Gaussian commands are specified after
GAUSSIAN_HEADER keyword ended by the END keyword, and other input is
optionally specified after GAUSSIAN_BASIS keyword. If none of the two
is specified both END keywords must still be present. There is no
check for the names of atoms not specified according to periodic table
of elements. Use RENAme ATOM command to rename CA atoms for
example. Charges are taken from RTF.
MMQM [atom-selection] [UNIT integer]
GAUSSIAN_HEADER
# 6-31g** charge scf=direct mp2=fulldirect gen
END
GAUSSIAN_BASIS
<optional gaussian general basis set specification or other input>
END
31a) Example using MMQM to write Q-Chem input file:
MMQM [atom-selection] [UNIT integer]
$rem
.... add all rem variables ....
$end
$molecule
0 1
QCHEM_MOLECULE
$end
QCHEM_MISC
.... add additional Q-Chem input sections ....
this is the place to specify an $opt section and add
constraints for performin entire PES scans
END
---------------------------------------------------------------------------
32) SPECIfy specify-keywords ! Convex ONLY
specify-keywords ::=
PARAllel [NCPU integer-number-of-cpus] |
FLUSh |
NOFLush |
NBFActor real-nonbond-memory-factor |
FNBL { ON | OFF }
description:
1. PARAllel - Tells CHARMm to run parallel (where possible). The optional
NCPU keyword specifies the maximum number of processors to use. If
a number is specified that is greater than the maximum allowed for the
particular machine, a warning message is printed and the number of cpu's
is set to the maximum. Note that at startup CHARMm senses the number of
cpu's and sets NCPU accordingly.
2. FLUSh - Specifies the that trajectory; coordinate; dynamics restart
and other output files should be flushed after each data set is written.
See below. This is the default action. The command is provided to reset
4. NBFActor - When the parallel non-bond list generators allocate
memory for the temporary arrays used by each thread, the predicted size
of list array (MXJNB and the like), is divided by the number of cpu's
and multiplied by NBFACT. The default is 1.5 and has worked well so far.
If it doesn't the SPECIfy NBFACT <num> command is available to adjust it.
5. FNBL - FastNonBondListgeneration - Specifies whether or not to use
the new non-bond list generation routines. Just included for testing
and timing purposes.
------------------------------------------------------------------------------
33) IOFOrmat [ EXTEned | NOEXtended ]
After version c30a2, atom numbers can be I10 and PSF IDs (SEGID, RESID,
RES and TYPE) can be character*8. Atom numbers take I5 in coordinate
files and I8 in psf files and CHARACTER*4 PSF IDs are used for Normal
(noextended) I/O operation. These are expanded to I10 and A8,
respectively. Noextended format is the default and the extennded
format is used only when the number of atoms is greater than 100000 or
any PSF ID is longer than 4 characters. This command overrides the
default: IOFOrmat EXTEnded enforces the extended format and
IOFOrmat NOEXtended does the normal (old) format.
------------------------------------------------------------------------------
34) FRCDump [UNIT integer]
Writes current atom forces and energy term totals to the given output
unit, or to the standard output if no unit is specified. If PRNLEV is 3 or
greater, the following are listed with 16 significant digits:
- the number of atoms
- the total potential energy of the system
- any energy terms of magnitude 5e-7 kcal/mol or greater
- the force vector on each atom
Does nothing if PRNLEV is less than 3. This is intended to facilitate
validation of force field implementations across MD engines.
------------------------------------------------------------------------------
35) QMFIx [BONDs] [ANGLes]
This command replaces the equilibrium bond and/or angle terms from the parameter
file by the current coordinates. Thus, every bond and angle will have its own
parameter set. The command allows the reproduction of quantum-optimized structures.
The default is to change all bond and angle terms. By specifying [BONDs], only the
equilibrium bond lengths are changed. By specifying [ANGLes], only the equilibrium
bond angles are changed. However, any change of the PSF after this command has been
invoked will overwrite the modified parameters.
CHARMM Documentation / Rick_Venable@nih.gov