Keywords

List of keywords (to go into a data file) that may be useful:

CAMSHIFT <various parameters> ! turn camshift on

CHARMM and CHARMMTYPE <> ! camshift only plays with charmm currently - CHARMM should be the last keyword in the data file before the CHARMM input starts

DEBUG ! may be necessary sometimes; also useful for getting to know what's going on during a local minimization, shows the energy and gradient at every minimization step

RESTORE <dumpfile> ! restart a run from GMIN.dump; useful for super long jobs, jobs that crash or as a workaround for the camshift memory leak.

DUMPINT <> ! Change the number of basin hopping steps between writes of the dump file - when you know how long a step takes, set it to something sensible

TARGET <> ! stop the run when it's found a structure of the specified energy (within the tolerance set by EDIFF). Useful for repeat runs after you're confident you've found the global minimum

TRACKDATA ! useful info written to files that can be plotted to see how the run is performing, e.g about the Markov chain.

GROUPROTATION <> ! different type of move

CHMD <> ! different type of move

CHPMAX <> ! for dihedral angle moves

CHPMIN <> ! for dihedral angle moves

CHNMAX <> ! for dihedral angle moves

CHNMIN <> ! for dihedral angle moves

STEP <> ! for the default moves (dihedral twists) this is an angle in degrees specifying the max. magnitude of the twist angle

NEWRESTART <> ! take action if the run gets stuck in an unprofitable region of configuration space

AVOID <> ! use in conjunction with NEWRESTART

ACCEPTRATIO <> ! set the target Metropolis acceptance ratio and, by default, the max step size is dynamically adjusted to achieve this acceptance ratio.

FIXSTEP <> ! use with ACCEPTRATIO but now fix the step size and change the temperature to achieve this acceptance ratio.

TEMPERATURE <> ! set T in the Metropolis criterion

STEPS <> ! number of basin hopping steps.

See the documentation for specification of the arguments to these keywords.

Just to mention -- other system-dependent keywords that come in to play when changing potential or molecule being studied include

SLOPPYCONV

TIGHTCONV

EDIFF

UPDATES

MAXIT