[gmx-users] Re: NPT simulation for mutation study (Justin A. Lemkul)
sm3334 at columbia.edu
Mon Apr 16 19:15:31 CEST 2012
thanks for your reply.
For gen_vel, the manual says "Generate velocities in grompp according to a
Maxwell distribution at temperature gen_temp [K], with random seed
gen_seed. This is only meaningful with integrator
Since the integrator I am using is sd, I put 'gen_vel no'
Yes you are correct, this is equilibration.
>From what you are saying, even with sd as the integrator, I guess, I should
gen_temp 310 ; i want to do the simulation at 310K
Department of Chemical Engineering
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