> Dear users, > > How is it possible to fix the number of solvent molecules and the size of the > box used so that I can maintain exactly the same environment for different > runs. > For eg, if I have 84000 water solvent molecules and the dimensions of 6.7 > 6.73 4.71 nm; how can I use the same system for a
Your solvent molecules are in conf(out).gro, they do not appear or disappear during MD. To keep the box size constant, use NVT (no barostat in md. mdp). Vitaly _______________________________________________ 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
