Hi, I am trying to calculate the adsorption free energy of a molecule onto water. I want to use umbrella sampling to obtain the free energy profile as a function of distance normal to a water surface.
I am getting LINCS error when my molecule is in the vapor phase. The error messages indicate large deviations from the constraints only with the molecule of interest, and nothing from the waters. I am using all-bonds constraints. How should I resolve this problem? Best Regards, Dan -- 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.
