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MDFF-EnTK
MDFF-EnTK: Scalable Adaptive Protein Ensemble Refinement Integrating Flexible Fitting
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NAMD/VMD compilation on RHEL8
#36
lee212
opened
3 years ago
22
End of June, 2021
#35
lee212
closed
2 years ago
4
922 replica runs
#34
lee212
opened
3 years ago
0
June 11th, 2021
#33
lee212
opened
3 years ago
0
June 2021
#32
lee212
closed
2 years ago
0
2nd Week of May 2021
#31
lee212
closed
2 years ago
2
Week 8 action items
#30
daipayans
closed
2 years ago
11
Week 7 action items
#29
lee212
closed
3 years ago
5
Week 6 action items
#28
daipayans
closed
3 years ago
6
Week 5 action items
#27
lee212
closed
3 years ago
1
Week 4 action items
#26
lee212
closed
3 years ago
2
Week 3 action items
#25
lee212
closed
3 years ago
11
Week 2 action items
#24
lee212
closed
3 years ago
3
Week 1 Action items
#23
lee212
closed
3 years ago
2
Local testing protocol on Summit
#22
lee212
closed
3 years ago
0
pika.exceptions.ConnectionClosed: failed: timeout
#21
lee212
closed
3 years ago
7
Performance characterization with session profiling data
#20
lee212
closed
3 years ago
4
Scaling Performance at large pipeline runs
#19
lee212
closed
3 years ago
7
New stage for selective criteria
#18
lee212
closed
4 years ago
3
Release plan for different user groups
#17
lee212
closed
4 years ago
1
stop/start feature
#16
lee212
closed
3 years ago
2
Taking node counts as a parameter on command line like `python simple_mdff.py --nodes 2`
#15
lee212
closed
4 years ago
3
merging two script into one, simple_mdff.py
#14
lee212
closed
4 years ago
2
Instructions to launch the MDFF workflow for project BIP115 on Summit
#13
benjha
closed
4 years ago
6
Adding Nodes to resource configuration file
#12
benjha
closed
4 years ago
7
Update on NAMD-EnTK pipeline; no `mdff check` in analysis, and N times simulation
#11
lee212
closed
4 years ago
26
TCL scripts verification for VMD with EnTK on HPC
#10
lee212
closed
4 years ago
5
EnTK hangs on Summit for MDFF
#9
benjha
closed
4 years ago
10
Plan for NAMD and EnTK
#8
lee212
closed
4 years ago
2
Is third stage following the 2019 "A simple MDFF example" ?
#7
benjha
closed
4 years ago
4
Add files via upload
#6
daipayans
closed
4 years ago
2
DS version of simple mdff (module load vmd/1.9.2, module load namd/2.12_cpu)
#5
daipayans
closed
4 years ago
0
EnTK and NAMD integration for simple MDFF
#4
daipayans
closed
4 years ago
8
Status update and next steps
#3
lee212
closed
4 years ago
3
Support for First Successful Run of EnTK
#2
lee212
closed
4 years ago
2
Passwordless login to Bridges
#1
daipayans
closed
4 years ago
3