[gmx-users] RMSD Calculation
tsjerkw at gmail.com
Sun Mar 27 09:47:16 CEST 2011
You probably want to fit on the protein and calculate the RMSD on the
ligand. You may need to specify these groups in an index file.
Hope it helps,
On Mar 27, 2011 3:28 AM, "Justin A. Lemkul" <jalemkul at vt.edu> wrote:
Nancy wrote: > > Hi All, > > I need to determine the RMSD of a small
molecule cocrystallized ligan...
I answered this yesterday:
If there's some reason you can't get that to work, then don't simply re-post
the same original question. Iterative calls to g_rms are quite
straightforward to script.
> Thank you very much, > Nancy >
Justin A. Lemkul
ICTAS Doctoral Scholar
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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