That is not considered constant-pH MD. Follow Justin's suggestion.
Cheers, João On Tue, Sep 6, 2011 at 12:47 PM, Emanuel Peter < emanuel.pe...@chemie.uni-regensburg.de> wrote: > > Look for the pKa-constants of each part of your system (e.g. each > amino-acid). > Then you can check each protonation state and change it according to your > application in the force-field. > > Emanuel > > >>> fancy2012 ** 06.09.11 13.01 Uhr >>> > Dear gmx users, > > Are there some tutorials on constant PH simulations using gromacs? How > should I state my work? Right now I have no idea on it. > > -- > > *Best wishes,* > > *Qinghua Liao* > > *Ph.D student of Tianjin University, China* > ** > > -- > 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 > -- João M. Damas PhD Student Protein Modelling Group ITQB-UNL, Oeiras, Portugal Tel:+351-214469613
-- 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
