Comments (2)
I've got a fix for this one included in PR #285.
from forcebalance.
Ah, we should leave this open until it's fixed - Since I've tagged it in the PR, it will be automatically closed when the PR is merged.
from forcebalance.
Related Issues (20)
- Close files after opening in Molecule HOT 2
- use_pvals option fails to work due to non-conversion to numpy array HOT 1
- Self-polarization correction does not work with Liquid_SMIRNOFF
- Liquid.pdb: Sizes detected: {3, 6} and the PBC
- Forcebalance fails to read some xyz files containing coordinates in scientific notation HOT 2
- Large values with Hessian target HOT 3
- (not urgent) single parameter optimization with workers fails HOT 1
- Compatibility with OpenMM-7.7.0 HOT 4
- I/O error when parsing Tinker Output HOT 3
- Computing FD gradient of angle with OpenMM 7.7.0
- Pymbar 4 compatibility HOT 3
- use openff-units for conversion factors (not urgent) HOT 2
- ForceBalance takes really long to complete HOT 2
- evaluator unit bug
- TypeError with ForceBalance-1.9.4 HOT 17
- runcuda.sh overwrites environment variables HOT 3
- ForceBalance is taking very long time over 1 day HOT 3
- Encountering error while attempting to fit ab initio data using GROMACS for periodic systems. HOT 1
- ValueError: could not convert string to float: 'Polarization'
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from forcebalance.