Hi all. Ok, this may sound like a stupid question, since the equations of the barostats clearly states the compressibility constant in it.
But, in other programas I used to do NpT (usually with Nosè-Hoover) simulations, like DL_Poly and MDynaMix, I never had to input this parameter. Only reference pressure and pressure coupling time were needed. Does anybody here have a clue on it? Or, in a better way to ask: how can I make an NpT simulation, of a liquid with an unknown compressibility and which I maybe would like to estimate throw simulation, preferably without running in the error of inputing this as parameter? Thanks in advance. Jones _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
