QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Jyotirmoy Deb on December 1, 2020, 17:01

Title: Query regatding MD Simulation
Post by: Jyotirmoy Deb on December 1, 2020, 17:01

Is it possible to perform MD simulation in acidic medium? If possible then how? How to calculate the interaction energy from MD simulation?

Title: Re: Query regatding MD Simulation
Post by: mlee on December 2, 2020, 21:51

Can you describe in detail? Which MD do you want? If you would like to run MD using Force field parameter, do you know the force field parameter? If you cannot find it in Nanolab GUI, you need to customize it.   

Title: Re: Query regatding MD Simulation
Post by: Jyotirmoy Deb on December 6, 2020, 18:48

 Actually, I want to calculate the interaction energy from ab initio MD simulation? In ATK, potential energy and total energy is there however interaction is not there. But I have seen in a paper that they have calculated interaction energy using MD.