Dear GROMACS Users: I would like to use the command g_energy to calculate the total free energy of an electrolyte. I use the following command:
g_energy -f NPT.edr -s NPT.tpr -b 0 -e 1000 -o energy.xvg GROMACS4.6.5 printed out the following: Select the terms you want from the following list by selecting either (part of) the name or the number or a combination. Enter your selection with an empty line or a zero. 1. Bond 2. angle 3. proper-Dih 4 LJ-14...... My question is A. what is the definition of each selection? Which selection should I choose to calculate the potential energy, kinetic energy, and the total energy? B. How can I change the time axis to calculate the energy beyond 200psec? What parameter must be chagned in the g_energy command? Thanks! Andy -- 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.
