[gmx-users] How to obtain bond energy of the part of the system ?
illarionov43 at list.ru
Sun Jan 18 14:18:01 CET 2004
Hi Gromacs Community!
Suppose I have a system of a single hexane molecule in water and I run molecular dynamics for it. How can I obtain, for example, bond energy of this hexane molecule only (not the whole system bond energy) or, say, kinetic energy of this hexane molecule (if I use thermostat for the whole system).
Yes, we use energygrps tag in our input file but the appropriate edr file when processed with g_energy allows to get only coulomb and vdw interaction between the groups of our system.
Thanks in advance, Alex.
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