Hi, I currently read through the GMX manual 4.5.3. I have two questions:
1) Density is calculated by the density of the material and the box volume. But I can't find a reference on how the box size is calculated. Can you point me to some literature? 2) I wanted to look up the calculation of the potential energy. Do I understand the calculation correctly: - pairwise sum over all molecules - for each pair Coulomb, Lennard-Jones and bonded terms are summed aswell - the calculation involves the position of the molecules (for example Lennard-Jones) Thanks Christian -- gmx-users mailing list [email protected] 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 [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
