deepmodeling/DMFF
DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.
PythonLGPL-3.0
Issues
- 0
[BUG] LJ switch function
#183 opened by marvcks - 2
update the charge
#175 opened by Cynthia-0807 - 0
[Feature Request] Refactor the cpp interface of the saved DMFF jax model with MD engine
#173 opened by dingye18 - 1
- 0
Installation problem
#164 opened by yjianzhu - 1
[Feature Request] Support for machine learning force field in OpenMM DMFF plugin
#152 opened by tucy22 - 3
- 0
[Feature Request] Workflow to fit relative protein-ligand binding free energy data
#90 opened by Ericwang6 - 3
- 1
- 1
[Feature Request] QEQ model’s parameterization for conductive electrodes with DMFF
#89 opened by gust-07 - 2
- 1
[Feature Request] Change the API of polarizable potential (ADMP and Qeq) functions
#114 opened by KuangYu - 2
- 0
- 7
Question about gradient
#113 opened by faranak1991 - 0
[BUG] spatial.py shape error
#110 opened by plumbum082 - 3
[Feature Request] Request a new feature for development of reactive force field
#103 opened by l98y3j26 - 2
[Feature Request] Support parameter optimization for dynamic properties based on trajectory
#88 opened by ice-hanbin - 1
[Feature Request] Efficient neighborlist construction/usage plugin for nonbonded force calculation
#91 opened by TablewareBox - 0
- 1
Errors of `example/classical/demo.ipynb`
#82 opened by robinzyb - 1
Naming consistency in nbList
#78 opened by jaketanderson - 0
code for run classical md
#61 opened by LanYang430 - 1
Bugs in JIT when calculation large systems
#54 opened by Ericwang6 - 1