choderalab yank-benchmark issues - Githubissues

choderalab / yank-benchmark

Standard experimental accuracy benchmark set for YANK.

http://getyank.org

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[WIP] Update BRD4 example recommended SAMS parameters

#13 jchodera opened 6 years ago
0
Update c-Met to introduce second RMSD restraint at intermediate lambda

#12 jchodera closed 5 years ago
1
[WIP] Updates to c-Met benchmark input files

#11 jchodera closed 5 years ago
0
Updates to the c-met set for sams

#10 Lnaden closed 6 years ago
1
Public BRD4 dataset from GSK

#9 jchodera closed 6 years ago
1
Should we make forcefield choices explicit?

#8 jchodera closed 6 years ago
1
Enable online analysis every 100 steps to simplify monitoring of benchmark progress

#7 jchodera opened 6 years ago
0
[DNM] Added a bunch of analysis

#6 Lnaden closed 6 years ago
0
Cleanup SDF and LSF

#5 Lnaden closed 6 years ago
0
Replace the SDF file which has FEP+ data from several years ago with stripped file

#4 Lnaden closed 6 years ago
1
[WIP] Adding first pass of the merck_hinge_simple set

#3 Lnaden closed 6 years ago
6
T4 lysozyme scripts and files

#2 andrrizzi closed 6 years ago
2
Add initial cyclodextrin files

#1 andrrizzi closed 6 years ago
31