Need to a sample input LAMMPS file for NPT MD #1259
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wanghan-iapcm
saeedshahi
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Hello all, There is a sample lammps input file in the package but it is for NVT MD, I need NPT ones. So, if you can provide me ones I appreciated. I could not use a SHAKE constrained with LAMMPS deepmd. Is it right? Best, |
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Answered by
wanghan-iapcm
Nov 3, 2021
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You can consult lammps manual on You do not need to use SHAKE because deepmd-kit does not assume any constrained bond. |
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You can consult lammps manual on
fix npthttps://docs.lammps.org/fix_nh.html#fix-npt-commandYou do not need to use SHAKE because deepmd-kit does not assume any constrained bond.