[gmx-users] angle/distance/position restraints in alchemical free energy calculation

[minky son]

I want to apply distance or angle restraints between any atoms of protein
and any atoms of ligand to maintain the initial binding mode of ligand in
the protein when non-bonded interactions entirely turned off.


As described in figure 1 from the article (http
<http://dx.doi.org/10.1063/1.2221683>://
<http://dx.doi.org/10.1063/1.2221683>dx.doi.org/10.1063/1.2221683).

Thanks,