Re: [gmx-users] LINCS warnings generated in NPT ensemble and not in NVT

The difference between "restraints" and "constraints" is indeed something I'm aware of :-) Even though distance restraint between COM of two domains worked just OK for me, I would prefer to use distance constraint since that will introduce fewer artifacts and can fix the distance between two domain

Re: [gmx-users] LINCS warnings generated in NPT ensemble and not in NVT

Lee Soin wrote: Hello! I'm using COM pulling with distance constraint between two domains of a protein. The energy minimization and a 100-ps equilibrating process in the NPT ensemble with position restraints on protein atoms all passed OK. Then I applied a distance constraint between COM of tw

[gmx-users] LINCS warnings generated in NPT ensemble and not in NVT

Hello! I'm using COM pulling with distance constraint between two domains of a protein. The energy minimization and a 100-ps equilibrating process in the NPT ensemble with position restraints on protein atoms all passed OK. Then I applied a distance constraint between COM of two domains and perform