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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