Dr. Justin In GOLP paper is written: Water molecules were kept rigid with the SETTLE algorithm, but in its commented md.mdp file is written .... define = ;GOLP has been tested with lincs only constraint = none constraint_algorithm = lincs
according to manual, SETTLE can be selected in the topology, means that with the above settings in md.mdp file, should I add [ settles ] ; OW funct doh dhh 1 1 0.1 0.16333 in .top file? Are these settings correct? If that is the constraint = none, constraint_algorithm = lincs applies? many thanks Fatemeh Ramezani -- 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
