[gmx-users] Re: Re: NPT simulation for mutation study
sm3334 at columbia.edu
Mon Apr 16 18:38:17 CEST 2012
Hello Prof. David,
thanks for your reply.
I will try using isotropic pressure scaling. But still I am not clear why
the simulations ran fine with first .mdp file. As mentioned in the previous
email only few parameters were different in my .mdp file compared to my
I am just copying those parameters again:
Parameters that are different in my advisor's file:
DispCorr = Ener
tau_t = 0.20
compressibility = 5e-6 5e-6 5e-6 0 0 0
gen_vel = yes
gen_temp = 1
gen_seed = 473529
can including dispersion corrections for pressure induce such a huge change?
Department of Chemical Engineering
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