Hi GMX Users,
I am having difficulties getting gromacs to conserve energy (I experience a
directional drift) when I do an NVE simulation of mixtures (i tried both
THF/water and water/methanol). But when I do simulation of a pure liquid it
works great. I have tried tinkering with a lot of stuff including the
electrostatic interaction and making sure the combination rules for non-bonded
interactions work as it is supposed to. I usually start with an NVT simulation
to equilibriate it at the temperature I'm interested in before removing the
temperature bath to do an equilibration run in the microcanonical ensemble. I
have attached some of my input files for you to examine. I'm using GROMACS
version 4.0.5 parallel.
Thanks
Godwin.
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nve.mdp
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wat.itp
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