Pressure and volume are very slowly converging thermodynamic variables; it might very well be that your system hasn't converged yet. You should, however, see progression towards some average volume when you plot the volume as a function of time with g_energy.
Sander On Mar 21, 2010, at 16:54 , Wu Rongqin wrote: > Dear all, > I performed NVT md to my system and found that T is ok. However, from there I > continued to NPT and found that after 100ps, the veraged Pressure is -4.0 > bar, far away from 1 bar I set. > Is this because 100ps is not enough for pressure coupling as the starting box > is too larger? > How to solve this problem then? > > Regards > > R Q Wu > > -- > gmx-users mailing list [email protected] > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > 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
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