TINKER-OPENMM:Development

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Development

Simulated tempering

Simulated tempering is available as an option in a modified version of dynamic_omm.x.

Example key:

#216 water
parameters          water.prm
integrator respa
thermostat bussi
#verbose
#if "verbose" is enabled, the statistics for every temperature-move step will be printed.
archive
a-axis                       18.643
ewald
ewald-cutoff                    7.0
vdw-cutoff                      9.0
polar-esp 0.00001
openmp-threads 1
RANDOMSEED 999
serialtemper 100
# turn on simulated tempering with temperature move attempted every 100 steps.
temps 298.0 311.3 325.5 340.8 357.4 375.5
tempweights 0.000 136.955 266.533 389.734 507.178 619.102
#updateweight 100
#if the above is uncommented, the weights for temperatures will be updated according to on-the-fly estimate of average potential energies; input from 'tempweights' will be discarded.