[gmx-users] Calculate interaction energy dynamically

Davit Hakobyan davhak2000 at hotmail.com
Mon Jul 22 12:20:16 CEST 2013

Dear Gromacs Users,

Is there a way in Gromacs to calculate the interaction energy between any two neighbor lipids dynamically? Since the neighbor lipids change over time in the trajectory file specifying a static energy groups in the input script will not help.

Is there a way to accomplish this?

One could use the g_select tool to define dynamic groups but again the energy file needs a predefined groups which probably makes the g_select tool useless in this case?

Any advice is greatly appreciated.

Thanks a lot in advance.

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