Re: [gmx-users] oplsaa and lincs error

MURAT CETINKAYA wrote: Hi gmx users, I am trying to perform Free Energy calculations on a non-standard residue using oplsaa force field. Two problems arise: 1) When I try to minimize in vacuo, atoms split apart and molecule is destroyed. This is independent of the algorithm. I tried with and w

[gmx-users] oplsaa and lincs error

Hi gmx users, I am trying to perform Free Energy calculations on a non-standard residue using oplsaa force field. Two problems arise: 1) When I try to minimize in vacuo, atoms split apart and molecule is destroyed. This is independent of the algorithm. I tried with and witohut constraints on the