[gmx-users] analysis of different groups with g_energy
Mark.Abraham at anu.edu.au
Tue Jun 10 03:18:14 CEST 2008
Peyman Yamin wrote:
> I had somewhere in my mind a memory of seeing an interactive g_energy some
> time ago, but it could be another version of it or that place in my mind
> would need a defragmentation! comments helped indeed anyway.
> If group X is one molecule, you would know from it's energy, i.e. the sum of
> interactions its atoms have with themself and with the surrounding solvent, a
> plenty of useful things. It could, if analysed with an eye on physicochemical
> nature of interactions and the resulting conformers, could give neat insights
> in some cases. e.g. how would one find some attractors about a certain
> arbitrarily defined size-related property, in terms of stability? I thought
> if molecule X is tending to have some conformer with the least energy in
> medium A, it would also be tending to have an alike conformer in some other
> medium of the same nature to the first one.
In general, you can't just ignore entropic considerations here - that's
one reason for doing condensed-phase MD, rather than vacuum calculations
of some sort. MM forcefields are typically parameterized to reproduce
certain physical or quantum chemical computational observables. Unless
you can show a direct relationship between some of these and your
property of interest, then you're on very shaky ground using the MM
> This is what I think, and, you might want to correct me of course.
> But what I don't know now is if the tot-energy output from g_energy when one
> chooses a certain molecule, is actually what I think it is, or it's
> calculated in another way? How would I know?
"Total energy" in g_energy and the .log file is for the whole system. An
mdrun -rerun with a topology that's had most of its contributions
zero-ed out is one way to get your single-molecule total energy.
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