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DMFF
DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.
GNU Lesser General Public License v3.0
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[Feature Request] Workflow to fit relative protein-ligand binding free energy data
#90
Ericwang6
closed
1 year ago
0
[Feature Request] QEQ model’s parameterization for conductive electrodes with DMFF
#89
gust-07
closed
1 year ago
1
[Feature Request] Support parameter optimization for dynamic properties based on trajectory
#88
ice-hanbin
opened
1 year ago
2
[Feature Request] MD Engine Support (LAMMPS) for trained model with DMFF
#87
WangXinyan940
opened
1 year ago
0
[Feature Request] Support Virtual Site in DMFF frontend
#86
WangXinyan940
closed
1 year ago
1
[Feature Request] MD Engine Support (OpenMM) for trained model with DMFF
#85
dingye18
closed
1 year ago
3
Small update in issue template
#84
dingye18
closed
1 year ago
0
Add issue templates for feature request and bug-report
#83
dingye18
closed
1 year ago
0
Errors of `example/classical/demo.ipynb`
#82
robinzyb
closed
1 year ago
1
Bugs fix in BCC matching
#81
Ericwang6
closed
1 year ago
0
Fix some problems in dmff.__init__
#80
KuangYu
closed
1 year ago
0
add minus sign to all "charge penetration" terms
#79
junminchen
closed
1 year ago
0
Naming consistency in nbList
#78
jaketanderson
closed
1 year ago
1
Fixed small issues in classical demo
#77
jaketanderson
closed
1 year ago
0
Fix mbar example
#76
WangXinyan940
closed
1 year ago
0
Fix benzen demo
#75
AnguseZhang
closed
1 year ago
0
Save covalent map to Potential object & make energy function generator
#74
WangXinyan940
closed
1 year ago
0
Hotfix in BCC parametrization
#73
Ericwang6
closed
1 year ago
0
SMIRKS-based typing scheme
#72
Ericwang6
closed
1 year ago
0
Release DMFF v0.2.0
#71
WangXinyan940
closed
1 year ago
0
Fix bug of patching "class" field in Lennard-Jones potential
#70
WangXinyan940
closed
1 year ago
0
Add DMFF tutorial utils to examples
#69
WangXinyan940
closed
2 years ago
0
Fix Mirror CI/CD
#68
AnguseZhang
closed
2 years ago
0
Add gitee mirror
#67
AnguseZhang
closed
2 years ago
0
Feat: Add NBFix and MBAR estimator
#66
WangXinyan940
closed
2 years ago
1
add md_ipi in examples to run classical MD interfaced with i-PI for bulk water
#65
LanYang430
closed
2 years ago
0
Adapt ADMP and SlaterSR examples to new nblist API
#64
KuangYu
closed
2 years ago
0
update: NeighborListFreud
#63
Roy-Kid
closed
2 years ago
0
Bug fix in parsing internal xmls
#62
Ericwang6
closed
2 years ago
0
code for run classical md
#61
LanYang430
closed
2 years ago
0
Refactor `covalent_map` and `pairs` argument.
#60
Roy-Kid
closed
2 years ago
0
fix nblist jitted-related bug at nblist.py::line 47
#59
Roy-Kid
closed
2 years ago
0
Fix bug in nblist module
#58
KuangYu
closed
2 years ago
0
Update docs
#57
KuangYu
closed
2 years ago
0
Merge api refactor
#56
KuangYu
closed
2 years ago
0
Api refactor
#55
KuangYu
closed
2 years ago
0
Bugs in JIT when calculation large systems
#54
Ericwang6
closed
2 years ago
1
update: frontend docs
#53
Roy-Kid
closed
2 years ago
0
fix(inter): use more tiny eps for numerical consistent
#52
WangXinyan940
closed
2 years ago
0
fix(inter): fix numerical problem in sqrt function of LJ potential
#51
WangXinyan940
closed
2 years ago
0
Numerical Problem in Lennard-Jones Potential
#50
WangXinyan940
closed
2 years ago
1
fix(unittest): fix classical UTs and remove double check of cutoff distance in potential calculation.
#49
WangXinyan940
closed
2 years ago
0
update front api and docstring convention
#48
Roy-Kid
closed
2 years ago
0
fix(fftree): make the name of API easier to be understand
#47
WangXinyan940
closed
2 years ago
0
refactor(api): Refactor DMFF API module to support multiple features
#46
WangXinyan940
closed
2 years ago
0
Merge devel into master
#45
Ericwang6
closed
2 years ago
0
Modify demo
#44
KuangYu
closed
2 years ago
0
Modified demo
#43
KuangYu
closed
2 years ago
0
Refine installation
#42
Ericwang6
closed
2 years ago
0
Hotfix in API bugs & Update examples
#41
Ericwang6
closed
2 years ago
0
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