[gmx-users] groups selection make_ndx -f npt.gro

Arunima Shilpi writetoash28 at gmail.com
Fri May 10 06:35:31 CEST 2013

Hello sir

As in the tutorial for umbrella sampling command

make_ndx -f npt.gro
you have selected two different groups as Chain_A as 19 and Chain_B as 20

If we have protein-ligand interaction whether we should have single group
of protein-ligand complex or we should use two different groups for protein
and ligand.



Thanking You with Regards.

Arunima Shilpi

Ph. D Research Scholar(Cancer & Epigenetics)
Department of Life Science
National Institute of Technology

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