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Hi GMX Users,<BR> <BR>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. <BR>Thanks<BR> <BR>Godwin.<BR><BR><BR> <br /><hr />Hotmail has tools for the New Busy. Search, chat and e-mail from your inbox. <a href='http://www.windowslive.com/campaign/thenewbusy?ocid=PID28326::T:WLMTAGL:ON:WL:en-US:WM_HMP:042010_1' target='_new'>Learn more.</a></body>
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