[gmx-users] pulling protein-ligand complex

abhisek Mondal abhisek.mndl at gmail.com
Sun Jan 15 06:59:07 CET 2017

I think I would prefer 'pull-vector' approach given my system's property.
Do we have any program to calculate this COM difference and formulate a
pull-path ? Can you please give me any paper where this process is
used/explained in detail ? I have seen you paper in JPC B but I guess
protein-ligand gives a different scenario. Ligands generally found to be
trapped in a complex manner inside protein's binding cleft.

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