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wiederm
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endstate_correction
Endstate corrections from MM to QML potential
https://wiederm.github.io/endstate_correction/
MIT License
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Small modifications
#50
Closed
JohannesKarwou
closed
1 year ago
JohannesKarwou
commented
1 year ago
Modifications addressed in this PR:
If the module
nnpops
is not found, we currently use torchani with
CPU
it would be better to at least try to use it first with
CUDA
as well
Some analysis functions need to be adapted for the use with
pymbar=4
Include possibility to set a cutoff distance, which is helpful for small boxes
Modifications addressed in this PR:
nnpopsis not found, we currently use torchani withCPUit would be better to at least try to use it first withCUDAas wellpymbar=4