[gmx-users] Calculate interaction energy dynamically
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.
More information about the gromacs.org_gmx-users