scychon openmm_drudeNose issues - Githubissues

scychon / openmm_drudeNose

Dual Nose-Hoover thermostat with extended Lagrangian integration for drude polarizable MD in OpenMM

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Compilation fails with OpenMM 7.5.0 on Debian 4.9.228-1 (2020-07-05) and CUDA 9.2

#7 agiliopadua closed 3 years ago
2
The stability of drudeNose

#6 qiuzy029 opened 4 years ago
1
Particle coordinate is nan in run with openmm_drudeNose

#5 qiuzy029 closed 4 years ago
3
fix default to not use NHChain

#4 scychon closed 5 years ago
0
call calcForcesAndEnergy only for update

#3 scychon closed 5 years ago
0
Has this work published?

#2 WangXinyan940 closed 5 years ago
2
COM Temp group & Kinetic Energy computation

#1 scychon closed 5 years ago
0