yes and no. from the standpoint of statistical mechanics, there is nothing wrong at all with this approach, but convergence is certainly an issue, since equilibrium MD will sample efficiently only low-lying states.
maybe you might want to take a look at chapter 7 of Berendsen's textbook "SIMULATING THE PHYSICAL WORLD Hierarchical Modeling from Quantum Mechanics to Fluid Dynamics" Andre On Wed, Jun 14, 2017 at 11:10 AM, Apramita Chand <[email protected]> wrote: > Dear All, > Suppose we have executed a normal MD simulation without using umbrella > sampling or pull techniques. If we have the g(r), can we plot potential of > mean force between some solutes using this equation? > > > yours sincerely, > Apramita > -- > 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]. > -- _____________ Prof. Dr. André Farias de Moura Department of Chemistry Federal University of São Carlos São Carlos - Brazil phone: +55-16-3351-8090 -- 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].
