On Mon, Oct 5, 2015 at 6:52 PM, Justin Lemkul <[email protected]> wrote:
> > > On 10/5/15 1:50 PM, Pallavi Banerjee wrote: > >> Correct me if I am wrong, please. Ugas would be obtained from a simulation >> of a single molecule in vacuum. And U liq would be the total potential >> energy of the system (which is given by g_energy) minus the total bonded >> potential energy (bonds+angles+dihedrals). Am I thinking right? >> >> > No. It's the actual potential energy. You need the whole potential > energy to account for flexibility in the molecule. > > Hopefully FFs can do this because of the anharmonicity effects caused by multi-structural effects (e.g., many coupling of torsions). This scenario will be serious when T goes up. Rasoul ================================================== > -- > 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 [email protected]. > -- 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 [email protected].
