Hi I am performing SPC/E water simulation where I want to fix location of one water molecule and let others move. To do that I have defined two groups with name SOL0 and SOL, where SOL0 has just one water molecule and SOL grp contains all others. In .mdp file I define freezegrps as SOL0 . When I do the simulation by mdrun I get error that "More than one settle type.". I understand this means, I can not have two molecules with [settle] constraints, I will have define [constraint] for one SPC/E molecule explicitly. Can anyone please suggest me how to do it?
thanks sikandar
-- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
