[MMTK] Langevin dynamics using CalphaForceField
geoffrey.rollins at ucsf.edu
Fri Sep 5 07:18:34 UTC 2008
I'm interested in running Langevin dynamics simulations using the
Calpha force field. My understanding is that this force field takes
every given configuration to be a potential energy minimum, so that
the gradients will be zero at every time step. The test simulations
that I've run seem to confirm this since the Calpha's of my protein
gradually drift away from each other in all directions.
I am wondering if there is any simple way to change the default
behavior so that only the initial configuration would be a potential
energy minimum, i.e. the energy and its gradients would not be zero at
every step. Or, if no simple way exists, I'm wondering what sorts of
modifications I would need to make in order to achieve this.
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