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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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Update 4.4MLForce.md
#137
zhengcheng233
closed
11 months ago
0
Update 4.2ADMPPmeForce.md
#136
junminchen
closed
11 months ago
0
Update omm plugin and save_dmff2tf.py for aux (U_ind especially) compatible.
#135
dingye18
closed
11 months ago
0
Update introduction.md
#134
VINFeng
closed
11 months ago
0
Update index.md
#133
VINFeng
closed
11 months ago
0
modifications to intro
#132
VINFeng
closed
11 months ago
0
docs_review
#131
VINFeng
closed
11 months ago
0
Fix some examples
#130
KuangYu
closed
11 months ago
0
Merge 1.0.0-development branch to devel branch.
#129
WangXinyan940
closed
10 months ago
0
[Feature Request] Install dependencies automatically and publish to PyPI
#128
njzjz
opened
11 months ago
3
Add frontend for EANN
#127
junminchen
closed
11 months ago
0
Fix ADMP examples
#126
KuangYu
closed
11 months ago
0
Add frontend for sGNN
#125
KuangYu
closed
11 months ago
0
qeq merge
#124
gust-07
closed
11 months ago
0
qeq merge
#123
gust-07
closed
11 months ago
0
Fix No-AxisType bug
#122
WangXinyan940
closed
11 months ago
0
[BUG] Matching energies to reference after dynamics
#121
alecbetancourt
closed
10 months ago
2
Fix no axis type bug
#120
plumbum082
closed
11 months ago
0
Wangxy/frontend refactor
#119
TablewareBox
closed
11 months ago
0
Put the source code of openmm dmff plugin to the backend of DMFF project
#118
dingye18
closed
11 months ago
0
Change ADMP frontend unit to nm
#117
KuangYu
closed
1 year ago
0
[BUG] Out of Memory Issue During Neighbor List Generation
#116
alecbetancourt
closed
11 months ago
2
[Feature Request] Change the default unit of the ADMP frontend
#115
KuangYu
closed
11 months ago
0
[Feature Request] Change the API of polarizable potential (ADMP and Qeq) functions
#114
KuangYu
closed
10 months ago
1
Question about gradient
#113
faranak1991
opened
1 year ago
7
Pearl dingzhen patch 1
#112
pearlDingzhen
closed
1 year ago
0
Fix the Zonly filter bug
#111
KuangYu
closed
1 year ago
0
[BUG] spatial.py shape error
#110
plumbum082
closed
1 year ago
0
Add script for DMFF model saving.
#109
dingye18
closed
1 year ago
0
Fix the OpenMMSampleState running platform
#108
KuangYu
closed
1 year ago
0
perf(pme): Improve bspline efficiency
#107
ysyecust
closed
1 year ago
0
Implementing C and C++ interfaces for MD engine integration
#106
Roy-Kid
closed
1 year ago
0
fix classical NeighborList function call error in demo.ipynb
#105
ysyecust
closed
1 year ago
1
Fix admp PME recip bug
#104
KuangYu
closed
1 year ago
0
[Feature Request] Request a new feature for development of reactive force field
#103
l98y3j26
opened
1 year ago
3
Hot fix on ADMP monopole calculations
#102
KuangYu
closed
1 year ago
0
Improve MBAR OpenmmSampleState API
#101
KuangYu
closed
1 year ago
0
Devel
#100
KuangYu
closed
1 year ago
0
Update DMC files
#99
KuangYu
closed
1 year ago
0
Devel
#98
KuangYu
closed
1 year ago
0
Hotfix: do not parse vsite if not exist
#97
Ericwang6
closed
1 year ago
0
Improve DMC example
#96
KuangYu
closed
1 year ago
0
Improve the DMC example
#95
KuangYu
closed
1 year ago
0
DMC example and modifications in sGNN
#94
KuangYu
closed
1 year ago
0
Fix UT
#93
Ericwang6
closed
1 year ago
0
avoid nan when calculate the potential gradient of box vector
#92
junminchen
closed
1 year ago
2
[Feature Request] Efficient neighborlist construction/usage plugin for nonbonded force calculation
#91
TablewareBox
opened
1 year ago
1
[Feature Request] Workflow to fit relative protein-ligand binding free energy data
#90
Ericwang6
closed
10 months ago
0
[Feature Request] QEQ model’s parameterization for conductive electrodes with DMFF
#89
gust-07
closed
10 months ago
1
[Feature Request] Support parameter optimization for dynamic properties based on trajectory
#88
ice-hanbin
opened
1 year ago
2
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