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seekrcentral
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seekr2
Simulation-Enabled Estimation of Kinetic Rates - Version 2
MIT License
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Add codespell support (config, workflow to detect/not fix) and make it fix few typos
#35
yarikoptic
opened
3 months ago
0
OpenMM Incompatibility
#34
xfang216
closed
9 months ago
6
Error running hidr.py
#33
MissRaut
closed
1 year ago
6
Facing problem in analyze.py step
#32
MissRaut
closed
1 year ago
7
How to use multiple GPU ?
#31
MissRaut
closed
1 year ago
13
Facing an issue in running seekr2 in the HIDR step on trypsin-benzamidine system
#30
MissRaut
closed
1 year ago
8
Import Error During Installation
#29
mukherjeesutanu
closed
1 year ago
2
warnings in prepare.py step
#28
pulkit2907
closed
1 year ago
1
error setting up seekr2 calculation with Heme protein
#27
vaibhavadixit
closed
1 year ago
13
Build Seekr2 Plugin from source fails
#26
dpaschall
closed
2 years ago
3
converge step failure
#25
vaibhavadixit
closed
2 years ago
12
installing seekr2 on HPC via user account
#24
vaibhavadixit
closed
2 years ago
24
error in prepare step due to ambpdb output
#23
vaibhavadixit
closed
2 years ago
1
error at the convergence step
#22
vaibhavadixit
closed
2 years ago
7
BD or MD first with run.py any
#21
vaibhavadixit
closed
2 years ago
25
seekr2 testing error on HPC
#20
vaibhavadixit
closed
2 years ago
16
assumptions related to milestoning size/shape interactions in MD region
#19
vaibhavadixit
closed
2 years ago
8
error while generating trypsin-benzamidine smd input for hidr
#18
vaibhavadixit
closed
2 years ago
6
Convergence Check
#17
xfang216
closed
1 year ago
36
unable to locate trypsin-benzamidine tutorial page
#16
vaibhavadixit
closed
2 years ago
3
Non-Uniform Discretization
#15
xfang216
closed
2 years ago
10
Importance of Target vulnerability for binding kinetics
#14
vaibhavadixit
closed
2 years ago
3
errors in seekr2 test
#13
vaibhavadixit
closed
2 years ago
5
query about tutorial simulation time trypsin-benzamidine
#12
vaibhavadixit
closed
3 years ago
9
attribute error in analyze.py
#11
bensebaer
closed
3 years ago
3
presimulation check failures and Model Input File
#10
vaibhavadixit
closed
3 years ago
12
error in SMD step trypsin-benzamidine tutorial
#9
vaibhavadixit
closed
3 years ago
6
simtk.openmm.OpenMMException: Error loading CUDA module: CUDA_ERROR_INVALID_PTX (218)
#8
vaibhavadixit
closed
3 years ago
14
Question/Issue: Index Error running BD-Milestone
#7
bensebaer
closed
3 years ago
11
AttributeError running Browndye2
#6
bensebaer
closed
3 years ago
2
Issue running OpenMM in the tutorial
#5
bensebaer
closed
3 years ago
5
Get testing operational
#4
j-wags
closed
3 years ago
0
Deleted print statement in Box_vectors to_quantity method
#3
astokely
closed
3 years ago
1
Deleted print statement in Box_vectors to_quantity method
#2
astokely
closed
3 years ago
1
Resolving conflicts between astokely/seekr2/master and seekrcentral/seekr2/master
#1
astokely
closed
3 years ago
0