Hi, On Thu, Jun 22, 2017 at 11:30 AM Emran Heshmati <compbi...@gmail.com> wrote:
> Hi all > I run two simulations on a 16 aa peptide under the same conditions > (forcefield, simulation duration, ...) except the solvent in one of > the simulations was TFE instead of water. The potential energy in the TFE > containing system was positive (about 140000 Kj/mol), while in water > containing system was negative (about -70000 Kj/mol). Is it normal? or some > kind of error has occurred? > Seems normal. Models are typically not parameterized to have meaningful total energies (but the differences and gradients are useful). Mark > -- > 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.
