You could have a look at Donnini et al, JCTC 7 (2011), 1962-1978 And with teh code available from http://www.mpibpc.mpg.de/home/grubmueller/projects/Methods/ConstpH/index.html give it a try for your problem.
Gerrit > > 1. on MD at constant pH (Acoot Brett) > > > Dear All, > > Currently is it possible to run MD at a constant pH value? > > I am looking forward to getting a reply from you. > > Cheers, > > Acoot > - -- 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
