On Fri, Jul 27, 2012 at 11:37 AM, <reising...@rostlab.informatik.tu-muenchen.de> wrote: > Hi everybody, > I want to minimize only the hydrogen atoms of my protein but NOT the rest > of it. [...] > SO is there are possibility to completely fix those atoms. So that they > just do not move? >
You can try the freezegrps and freezedim options in the MDP file. See Section 7.3.24 of the manual. Regards, -- Elton Carvalho Tel.: +55 11 3091-6985/6922 Dept Física dos Materiais e Mecânica Instituto de Física Universidade de São Paulo P.O. Box 66318 - 05314-970 São Paulo-SP, Brazil -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Only plain text messages are allowed! * 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
