[gmx-users] g_energy questions
achao at energiaq.com
Wed Jul 23 06:31:48 CEST 2014
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
B. How can I change the time axis to calculate the energy beyond 200psec?
What parameter must be chagned in the g_energy command?
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