Dear all, I am running simulations of pure water at various temperatures. My first step is an annealing from the previous temperature to the next one, using a NPT ensemble. Using the result of that, I run an NVT simulation.
Where can I recover the box average box dimensions, volume and density of water in the NVT run ? Using g_density, I am surprised to find that the density is varying by several percent; shouldn't it remain constant ? Thanks in advance for your insights JP Grivet -- 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
