Re: [gmx-users] restraining ligand for position restraint simulation

Halie Shah wrote: I am trying to do what Hitesh tried to do..get a pos restraint on both my protein and ligandI found that -DPOSRES only takes into account 1 posre.itp file...so I appended the atom numbers of my ligand (2519-2531) to the end of the posre file for my protein (1-2518). The

[gmx-users] restraining ligand for position restraint simulation

Hi, I think this was answered earlier but I didn't quite understand the answer given. Hi Hitesh, The posre.itp file only contains a header [ position_restraints ] followed by a list of atom numbers and restraint force constants. Check chapter 5 of the manual for how and what. For a ligand it's