On Wed, 5 Oct 2016 09:28:16 +0000 Guanglin Kuang <guang...@kth.se> wrote:
> I have also tried alchemistry_setup.py, the resultant files would not > have this problem and everything runs properly. I think the problem > may be due to the fact a direct mutation is used with FESetup, namely > mutate H to O. However, with alchemistry_setup.py, it is indirect > mutation, namely H to dummy, and dummy to O, separately. This is the > only difference I found with FESetup and alchemistry_setup.py. The > mdp files are the same. As explain in my previous email that in itself is not a problem. When you say that alchemistry_setup.py provided a certain mapping I think that you must have instructed it to do so. -- 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.
