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Psivant
/
femto
A comprehensive toolkit for predicting free energies
https://psivant.github.io/femto/
MIT License
49
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7
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Remove dependence on `parmed`
#27
SimonBoothroyd
opened
2 days ago
0
Add custom Topology
#26
SimonBoothroyd
opened
2 days ago
1
State trajectories don't exhibit expected behavior
#25
Dan-Burns
closed
1 week ago
3
openmm.OpenMMException: Called setParameter() with invalid parameter name: bm_b0
#24
samuelmurail
opened
1 week ago
3
hremd mpi troubleshooting
#23
Dan-Burns
closed
1 week ago
1
Use library for pydantic unit utils
#22
SimonBoothroyd
closed
2 weeks ago
0
Drop insider docs and switch to SCM versioning
#21
SimonBoothroyd
closed
2 weeks ago
1
_SUPPORTED_FORCES included CustomTorsionForce
#20
Dan-Burns
opened
2 months ago
0
Fix SepTop doc typos
#19
SimonBoothroyd
closed
2 weeks ago
0
fix python type comparison
#18
ajsilveira
closed
3 months ago
0
Cant run example of SepTop
#17
ErikZhang-9762
closed
2 weeks ago
3
Fix indexing of ligand 2
#16
slochower
closed
3 months ago
4
`IndexError` choosing receptor reference atoms coming from `ligand_2_ref_idxs`
#15
slochower
closed
3 months ago
4
Fix multi-process HREMD coordinate reduce
#14
SimonBoothroyd
closed
6 months ago
0
Check receptor coords are provided to CLI
#13
SimonBoothroyd
closed
6 months ago
0
Support PMX-style receptor reference atom selection
#12
SimonBoothroyd
opened
6 months ago
0
Re-lint codebase
#11
SimonBoothroyd
closed
6 months ago
0
Fix receptor ref atom automatic selection
#10
SimonBoothroyd
closed
7 months ago
0
Fix config typo in ATM guide
#9
SimonBoothroyd
closed
8 months ago
1
Add option to enforce PBC when retrieving coords
#8
SimonBoothroyd
closed
7 months ago
2
Don't publish docs on PRs
#7
SimonBoothroyd
closed
8 months ago
1
Add initial HREMD checkpointing
#6
SimonBoothroyd
closed
8 months ago
1
Control simulation parameters for ATM and change no. of GPU's for REMD
#5
sheenamsbaq
closed
3 months ago
1
An example of ATM not being able to run.
#4
9527567
closed
8 months ago
1
enforcePeriodicBox in hremd
#3
Dan-Burns
closed
3 months ago
1
hremd continuation
#2
Dan-Burns
closed
3 months ago
1
Pressure issue?
#1
Dan-Burns
closed
11 months ago
2