Re: [gmx-users] ligand contact map

Hi, At least for some definitions of contacts, you can get what you want with suitable use of gmx select. With a suitable selection that selects residues that you consider to be in contact, and depending on what you want, -on, -om, or -of should give you something useful. Best regards, Teemu On

[gmx-users] ligand contact map

Hello: I would like to calculate which residues does my ligand contact with during the MD simulation. I am just wondering is there any module for calculating ligand contact map? Thank you very much Albert -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/S