Dear Sara, I just had a problem with my simulations that I traced to the use of the V-rescale temperature algorithm. Here is my recent post:
http://gromacs.5086.n6.nabble.com/Re-Water-molecules-cannot-be-settled-why-td4999302.html;cid=1348087067061-71#a5001121 V-rescale may be appropriate in certain simulations, but it is apparently NOT appropriate when used with Berendsen pressure coupling during the initial equilibration. I don't know if that is related to your problem, but it's something that I just discovered the hard way. -- View this message in context: http://gromacs.5086.n6.nabble.com/v-rescale-tp5001066p5001122.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- 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
