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Originally identified in #164 but I didn't realize what the problem was at the time. This didn't occur in openmm7.4.2 but does in the current available version of openmm7.5. I haven't tested openmm7.6…
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Is there a way to parallelize force field calculations via GPU? Specifically MMFF or UFF that already exists on some library without having to write it myself? Some other related force field would be …
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We should consider adding classes to load Tinker files. This is related to #4661, which is about converting Tinker files to OpenMM force fields, but it would be even better to be able to load the fil…
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如果用CHARMM GUI生成的输入文件没有READ ME文件怎么办？
 output (lammps) …