David van der Spoel wrote:
Mu Yuguang (Dr) wrote:
Dear all,
How to output energies of different groups during the MD simulation?
with g_energy, if you have used energy groups in the simulation...
No, I mean output the group energies in the flying ( using cut-off,
during the simulation, not after the simulation), I think I have to
modify the source code.
What do you mean "in the flying"?
Sounds like a double language issue :-)
"on the fly" is an English slang expression for describing doing
something while actively engaged in something else... here getting the
group energies while still simulating.
Mark
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