Hi Q733, The large pressure fluctuation is not the cause of your problem. In fact, the pressure will show large fluctuations in MD anyway and this has been discussed on the mailing list numerous times and can be found on the Gromacs Wiki. That your simulation crashes is caused by something else, which I can not assess from the information you have provided. Unstable system? Not minimized enough? Overlapping atoms? The Fmax suggests otherwise, but something's wrong. Check your starting structure and your topology.
To start with, you might want to paste your .mdp file. Cheers, Tsjerk On 8/29/07, Q733 <[EMAIL PROTECTED]> wrote: > Dear gmx-users: > > I made a lipid bilayer fully hydrated by water,without water in the > lipid hydrophobic tails.Then I minimized the energy to Fmax=132.5,then I > ran NVT md for 200ps.However when > I wanted to run NPT simulation, the pressure fluctuation was as high as > 1.33*10E+05,it crashed very easily. > Does anyone know how to deal with large pressure fluctuation?I tried to > enlarge tp,however,it was of no use. > > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > http://www.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 > -- Tsjerk A. Wassenaar, Ph.D. Junior UD (post-doc) Biomolecular NMR, Bijvoet Center Utrecht University Padualaan 8 3584 CH Utrecht The Netherlands P: +31-30-2539931 F: +31-30-2537623 _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.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
