[gmx-users] Position Restraints with NVT and NPT

Dear All GMX Users I have some questions about doing NPT equilibration while keeping my protein (or small molecule) fixed. I know there have been a lot of discussion about this topic but after reading them I am still confused. So could anyone please give me some clear answer or insight about the f

Re: [gmx-users] Position Restraints with NVT and NPT

Thank you Justin! I understand usually for regular equilibration, restraints should be enough. But I am still wondering to what extent position restraint can restrain my atoms. In fact, I ran a relatively longer NVT using position restraints and I saw that both the absolute coordinates of my "rest