[gmx-users] mutation FE calculation with oplsaa

Dear all users, 1, I am modifying the .top file for mutation free energy calculation(A->B), so I need the provide the parameters of structure A and B in [bonds], [angles], [dihedrals]. Is it possible for me to provide only the parameters of B but le the grompp using the default parametes of initia

Re: [gmx-users] mass changes in free energy calculations

Thanks for clearing the doubt. Is that more easier to get equlibrium to use unchanged mass when doing LJ turning on/off? I ask this since I found the forwards and backwards mutation free energy are more consistant if I do not change the mass. Accidentally? LQ On Thu, Jun 19, 2008 at 4:26 AM, Dav