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- molid
molid
: setup the colvars module for the given molecule;
molid
is the identifier of a valid VMD molecule, either an integer or top for the top molecule;
- delete: delete the colvars module; after this, the module can be setup again using cv molid;
- configfile
file name
: read configuration from a file;
- config
string
: read configuration from the given string; both config and configfile subcommands may be invoked multiple times;
see 13.1.2 for the configuration syntax;
- reset: delete all internal configuration of the colvars module;
- version: return the version of the colvars code.
<
- list: return a list of all currently defined variables;
See 13.2, 13.4 and 13.3 for how to configure a collective variable;
- list biases: return a list of all currently defined biases (i.e. sampling and analysis algorithms);
- load
file name
: load a collective variables state file, typically produced during a previous simulation; this parameter requires that the corresponding configuration has already been loaded by configfile or config; see 13.1.4 for a brief description of this file; the contents of this file are not required for as long as the VMD molecule has valid coordinates and cv update is used;
- load
prefix
: same as above, but without the .colvars.state suffix;
- save
prefix
: save the current state in a file whose name begins with the given argument; if any of the biases have additional output files defined, those are saved as well using the same prefix;
- update: recalculate all colvars and biases based on the current atomic coordinates;
- printframe: return a summary of the current frame, in a format equivalent to a line of the collective variables trajectory file;
- printframelabels: return text labels for the columns of printframe's output;
- frame: return the current frame number, from which colvar values are calculated;
- frame
new frame
: set the frame number; returns 0 if successful, nonzero if the requested frame does not exist.
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- colvar
name
value: return the current value of colvar
name
;
- colvar
name
update: recalculate colvar
name
;
- colvar
name
type: return the type of colvar
name
;
- colvar
name
delete: delete colvar
name
;
- colvar
name
getconfig: return config string of colvar
name
.
- colvar
name
cvcflags
flags
: for a colvar with several cvcs (numbered according to their name
string order), set which cvcs are enabled or disabled in subsequent evaluations according to a list of 0/1 flags (one per cvc).
<
- bias
name
energy: return the current energy of the bias
name
;
- bias
name
update: recalculate the bias
name
;
- bias
name
delete: delete the bias
name
;
- bias
name
getconfig: return config string of bias
name
.
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