Comments (1)
Solved by using
eps = jnp.sqrt(eps_i * eps_j + 1e-12)
from dmff.
Related Issues (20)
- [Feature Request] Request a new feature for development of reactive force field HOT 3
- [BUG] spatial.py shape error
- Question about gradient HOT 7
- [Feature Request] Change the API of polarizable potential (ADMP and Qeq) functions HOT 1
- [Feature Request] Change the default unit of the ADMP frontend
- [BUG] Out of Memory Issue During Neighbor List Generation HOT 2
- [BUG] Matching energies to reference after dynamics HOT 2
- [Feature Request] Install dependencies automatically and publish to PyPI HOT 3
- [Feature Request] Support for machine learning force field in OpenMM DMFF plugin HOT 1
- Installation problem
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- [Feature Request] Refactor the cpp interface of the saved DMFF jax model with MD engine
- update the charge HOT 2
- [BUG] LJ switch function
- [Feature Request] Support Virtual Site in DMFF frontend HOT 1
- [Feature Request] MD Engine Support (LAMMPS) for trained model with DMFF
- [Feature Request] Support parameter optimization for dynamic properties based on trajectory HOT 2
- [Feature Request] QEQ modelโs parameterization for conductive electrodes with DMFF HOT 1
- [Feature Request] Workflow to fit relative protein-ligand binding free energy data
- [Feature Request] Efficient neighborlist construction/usage plugin for nonbonded force calculation HOT 1
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from dmff.