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