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bigginlab
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ABFE_workflow
This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.
GNU General Public License v3.0
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membrane proteins
#29
amara86
opened
1 month ago
0
Using the ABFE_workflow without a scheduler
#28
NiklasTR
opened
2 months ago
2
Using the ABFE_workflow with PBS scheduler
#27
prateekrai18
opened
2 months ago
3
Installation failed
#26
EricChen521
opened
2 months ago
3
Documentation on expected Slurm configuration
#25
DAlvGar
opened
3 months ago
1
Added output flag to example
#24
Nithishwer
closed
5 months ago
0
fixed submit boolean and json import
#23
Nithishwer
closed
5 months ago
1
Nonetype error with cluster config
#22
Nithishwer
closed
1 year ago
1
Unexpected keyword argument 'nosubmit'
#21
Nithishwer
closed
1 year ago
1
-submit argument unrecognised
#20
Nithishwer
closed
1 year ago
1
Trying to access undeclared variable: input_sdf_
#19
Nithishwer
closed
1 year ago
2
Enhancement: Should add output flag to the submission script
#18
Nithishwer
closed
1 year ago
1
Trying to access 'submit' variable in ABFECalculator.py after passing 'nosubmit' to it
#17
Nithishwer
closed
1 year ago
1
abfe_cli module inaccesible to the cli-abfe
#16
Nithishwer
closed
1 year ago
4
Unit tests needed
#15
philbiggin
closed
1 year ago
1
Refactor update
#14
RiesBen
closed
1 year ago
0
Repo feature update
#13
RiesBen
closed
1 year ago
0
WP
#12
ale94mleon
closed
1 year ago
1
Specific GPU - Kernel for simulations
#11
RiesBen
closed
1 year ago
0
make slurm commands exchangable
#10
RiesBen
closed
1 year ago
0
Extend the workflow for membrane proteins
#9
ale94mleon
closed
2 months ago
4
Rework workflow
#8
RiesBen
closed
1 year ago
0
Revert "Rework of Workflow"
#7
RiesBen
closed
1 year ago
0
Updating CyclophilinD TestSystem
#6
RiesBen
closed
1 year ago
6
Setting up the workflow
#5
ale94mleon
closed
1 year ago
8
Rework of Workflow
#4
RiesBen
closed
1 year ago
2
Add Unit - tests
#3
IAlibay
closed
7 months ago
0
Allow the ability to add arbitrary control parameters to mdrun
#2
IAlibay
opened
1 year ago
2
BensReShaping
#1
RiesBen
closed
1 year ago
0