[gmx-users] Calculating intermolecular water interactions

Jackson Chief Elk jchiefelk at gmail.com
Tue Oct 21 02:57:27 CEST 2014

I need to calculate the intermolecular interaction energy for water confined to a micro cavity I simulated in a biphasic water-bromobutane system.  What I need to do is calculate the interaction energies ONLY for water that is within 0.4nm from the center-of-mass of the micro-cavity.  Has anybody attempted to do this on their simulation data? I don't know where to start because g_energy does not give me what I need, and the documentation and examples of g_enemat are suboptimal.

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