[gmx-users] Umbrella sampling-protein-ligand complex
jalemkul at vt.edu
Fri Sep 28 20:20:41 CEST 2012
On 9/28/12 2:19 PM, Archana Sonawani wrote:
> Dear Justin,
> So do I have to carry out umbrella sampling simulations separately for the
> three complexes or put the three ligands together with the protein and pull
> the ligands one by one to calculate the binding energy. I am confused.
Each complex has to be treated separately. Simultaneously pulling three
molecules won't make any physical sense and the simulations would crash anyway.
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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