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
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