GCPM Water forcefield usability with LAMMPS - #990
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…l test for mixed gcpm system in lammps
![github-advanced-security[bot]](https://avatars.githubusercontent.com/in/57789?s=60&v=4){kind=small}
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| from gmso.parameterization import apply | ||
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| posO = np.array([0, 0, 0]) |
| theta = 104.52 / 180 * np.pi # rad | ||
| dOH = 0.09572 | ||
| # dM = 0.027 | ||
| posH1 = np.array([dOH, 0, 0]) |
| dOH = 0.09572 | ||
| # dM = 0.027 | ||
| posH1 = np.array([dOH, 0, 0]) | ||
| posH2 = np.array([dOH * np.cos(theta), dOH * np.sin(theta), 0]) |
Codecov Report❌ Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #990 +/- ##
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+ Coverage 93.15% 93.44% +0.29%
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Files 67 67
Lines 8184 8226 +42
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+ Hits 7624 7687 +63
+ Misses 560 539 -21 ☔ View full report in Codecov by Harness. 🚀 New features to boost your workflow:
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Regarding the GitHub security bot comments, Could we simplify this test by importing one of the water models from mBuild, or are these relative positions and angle specific to GCPM? If so, lets add a GCPM model to water.py in mBuild. |
It should be TIP4P geometry, I just grabbed the exact positions from a structure file to verify that it was being implemented correctly, but this is a good idea now that we know it's being handled correctly. |
3 participants
Note to run these lammps files, you'll need to install lammps using the gcpm plugin:
https://github.com/ndtrung81/lammps/tree/gcpm
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