[gmx-users] free energy calculation problem

Hi all, I am using Gromacs4.5 for free energy calculations. At the beginning 6 lambda (0, 0.2, 0.4, 0.6, 0.8, 1.0) are used to test my system. There are two problems: 1. dV/dlambda value at lambda=0.0 is more than 300,000 KJ/mol, which is ten times large than those at the other lambda values

Re: [gmx-users] free energy calculation problem

Павел Кудрявцев wrote: Hi, I wanna perform free energy calculation by changing parameters of amino acid residue. Since my case is rathe complicated first I tried to perform a very simplified task - to change only charges of atoms. So I peeked out one residue, keeped all its atom types and mass

[gmx-users] free energy calculation problem

Hi, I wanna perform free energy calculation by changing parameters of amino acid residue. Since my case is rathe complicated first I tried to perform a very simplified task - to change only charges of atoms. So I peeked out one residue, keeped all its atom types and masses and changed charges of N