Dear Sako, we did something like that a few years ago, please take a look at DOI 10.1039/C4CP03519D for details.
in a nutshell: you need a script that runs a sequence of short equilibration and production runs after a number of solvent molecules are removed (implying that topology needs to be updated for the number of solvent molecules at each round, so the script needs to include some parsing of the files as well). Andre On Sun, Dec 1, 2019 at 8:03 PM SAKO MIRZAIE <sako.bioc...@gmail.com> wrote: > Hi All, > > I want to simulate a polymer: protein system in a way that water solvent > will evaporated gradually. How should I do that? What parameters are needed > to be included in the mdp file. > > Best > > > > -- > *********************************************** > Sako > -- > 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. > -- _____________ 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 gmx-users-requ...@gromacs.org.