[gmx-users] Re: Re: NPT simulation for mutation study

[Shyno Mathew]

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
advisor's.
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?

thanks
Shyno

-- 
Shyno Mathew
PhD student
Department of Chemical Engineering
Columbia University
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