Hi again, I thought pressure coupling is handled by g_rdf. Looking at the code, it seems that the block starting with:
/* Must init pbc every step because of pressure coupling */ takes care of that, so even with a relatively big volume change at the beginning, it should not be a problem. Is that not the case? Ondrej On Tue, Nov 24, 2009 at 16:12, Berk Hess <g...@hotmail.com> wrote: > Hi, > > g_rdf limits the distance to half the minimum periodic image distance. > So the volume normalization is always simply 4 pi r^2. > It uses the starting unit-cell with a factor of 0.99. > So you would only see strange effects when the box length reduces > more than 1% due to pressure coupling. > > Berk -- 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/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/mailing_lists/users.php