[gmx-users] Fw: calculation charges copmatible with GROMOS

Dear all I used PRODRG to build the topology file of a ligand (GROMOS force field). Now I want to calculate the partial charges with Gaussian, but I do not know which basis set and method I have to use to be compatible with GROMOS. Could you please help me? Thanks-- gmx-users mailing li

[gmx-users] calculation charges copmatible with GROMOS

Dear all   I used PRODRG to build the topology file of a ligand (GROMOS force field). Now I want to calculate the partial charges with Gaussian, but I do not know which basis set and method I have to use to be compatible with GROMOS. Could you please help me?   Thanks-- gmx-users mailing list