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Author Topic: Query regatding MD Simulation  (Read 2053 times)

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Offline Jyotirmoy Deb

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Query regatding MD Simulation
« 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?
« Last Edit: December 1, 2020, 17:09 by Jyotirmoy Deb »
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Offline mlee

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Re: Query regatding MD Simulation
« Reply #1 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.   
« Last Edit: December 2, 2020, 21:52 by mlee »
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Offline Jyotirmoy Deb

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Re: Query regatding MD Simulation
« Reply #2 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.
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