[gmx-users] No Energy Conservation in NVE simulation of liquid mixtures

[Godwin Kanu]

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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