Hello Prof. David,<br><br>thanks for your reply. <br>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. <br clear="all">
I am just copying those parameters again:<br>Parameters that are different in my advisor's file:<br>
DispCorr = Ener<br>
tau_t = 0.20<br>
compressibility = 5e-6 5e-6 5e-6 0 0 0<br>
gen_vel = yes<br>
gen_temp = 1<br>
gen_seed = 473529<br>can including dispersion corrections for pressure induce such a huge change?<br><br>thanks<br>Shyno<br clear="all"><br>-- <br>Shyno Mathew<br>PhD student<br>Department of Chemical Engineering<br>
Columbia University<br><br>