Hi, I am doing the aggregations of small peptides in implicit solvents. However, it seems that there is no detailed tutorial on such subject and I just turned on the 'implicit solvent' option in the .mdp file. However, I found that the box was compressed during mdrun. It comes to me that the implicit solvent is only a field rather than some virtual material. I believe that the compression should be due to pressure coupling. Then should I use NPT ensemble for implicit solvents. If so, how can I keep the box size with pressure coupling?
Thanks for your help! Regards, Zhuo -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
