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
namevalue: return the current value of colvar
name;
colvar
nameupdate: recalculate colvar
name;
colvar
nametype: return the type of colvar
name;
colvar
namedelete: delete colvar
name;
colvar
namegetconfig: return config string of colvar
name.
colvar
namecvcflags
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
nameenergy: return the current energy of the bias
name;
bias
nameupdate: recalculate the bias
name;
bias
namedelete: delete the bias
name;
bias
namegetconfig: return config string of bias
name.