Hi, This is normal for instantaneous measurements of pressure. See http://www.gromacs.org/Documentation/Terminology/Pressure
Mark On Sat, May 19, 2018, 13:04 Soham Sarkar <soham9...@gmail.com> wrote: > Dear All, > I have a small system including a 4 residue peptide. I have chosen 8 > temperature windows for doing REMD simulation of this system. After the > temperature convergence of the 8 systems in the 1st stage of equillibration > run, the obtained pressure are quite absurd, which is not change that much > after the 2nd stage of production run. I want to know whether this type of > pressure range is ok for a system or not? Should I carry out analysis in > this pressure range? As in normal md simulation there is a pressure > convergence step which takes the system to the desired pressure. This type > of step is not there in the REMD simulation. > The pressure and temperature of this system after 1st stage of > equillibration of 10ns are as follows > Temperature(K) Pressure(Bar) > 350.112 -28.4761 > 369.218 262.054 > 389.201 592.84 > 410.074 946.021 > 429.12 1273.92 > 448.873 1628.61 > 469.438 2005.04 > 490.272 2392.50 > > > -- > SOHAM SARKAR > Junior Research Fellow > Department of Chemistry > INDIAN INSTITUTE OF TECHNOLOGY BOMBAY > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.