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mdtraj xyz unit #17

Merged
merged 1 commit into from
Nov 6, 2020
Merged

mdtraj xyz unit #17

merged 1 commit into from
Nov 6, 2020

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yueyericardo
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@yueyericardo yueyericardo commented Nov 4, 2020

The mdtraj's xyz unit seems not in angstrom.
For example, a line in 2iuz_ligand.mol2, mdtraj will give it position as [ 9.5347, 6.6904, -0.6262]

1 O6         95.3475   66.9041   -6.2620 zf         1 D1H     -0.627500

This PR is to fix this issue by multiply mol.xyz with 10.
Also add timing in BenchmarkCudaANISymmetryFunctions.cu

@peastman
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peastman commented Nov 4, 2020

@raimis does this look ok to you?

@raimis
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raimis commented Nov 6, 2020

Thanks @yueyericardo! Apparently, I have missed the conversion form nm to Å.

@peastman, it is good for me.

@peastman
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peastman commented Nov 6, 2020

Ok, thanks!

@peastman peastman merged commit f9716fd into openmm:master Nov 6, 2020
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3 participants