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

Reply via email to