Pengfei Li
Results
2
issues of
Pengfei Li
Dear OpenMM developers, For the CustomNonbondedForce, it has the addEnergyParameterDerivative() function, which allows one to carry out thermodynamic integration (TI) calculations conveniently. However, I could not find this function for...
enhancement
Hi Dan, Sorry for getting back to you so late. Can you help to add a function into cpptraj to calculate the electric field of certain groups on a certain...