delemottelab string-method-swarms-trajectories issues

delemottelab / string-method-swarms-trajectories

A python implementation of the string method with swarms of trajectories using GROMACS

MIT License

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issues

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import src.analysis - package not found

#35 lorena-zuzic opened 1 year ago
0
Question about CV expressions in the alanine dipeptide example

#34 meneshail opened 1 year ago
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document calling grompps respecting the slurm server.

#33 sperezconesa closed 2 years ago
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Removing slave master architecture

#32 sperezconesa closed 3 years ago
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Merging the refactoring taking off gmxapi.

#31 sperezconesa closed 3 years ago
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Small change in imports for postprocessing.

#30 sperezconesa closed 3 years ago
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creates postprocessing dir if absent

#29 milafternoon closed 3 years ago
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Fixed mean function in string_analysis notebook.

#28 sperezconesa closed 3 years ago
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Some minor fixing of bugs and new analysis in start-up

#27 sperezconesa closed 3 years ago
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pull request

#26 sperezconesa closed 3 years ago
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adding plumed support + generic non-gmxapi version

#25 milafternoon closed 3 years ago
6
Some small changes to the notebooks and full rewritting of PERFORMANCE.md

#24 sperezconesa closed 3 years ago
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Forgot to add PERFORMANCE.md

#23 sperezconesa closed 3 years ago
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GPU parallelization and improved documentation.

#22 sperezconesa closed 3 years ago
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Gpu parallel

#21 sperezconesa closed 3 years ago
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New start up example

#20 sperezconesa closed 3 years ago
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String function

#19 sperezconesa closed 3 years ago
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Added some documentation and some minor changes to ADP tests.

#18 sperezconesa closed 3 years ago
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Added some documentation and some minor changes to ADP tests.

#17 sperezconesa closed 3 years ago
0
Error with postprocessing when maxiter is reached

#16 sperezconesa opened 3 years ago
1
Do you need the end.gro for steered simulations?

#15 sperezconesa opened 3 years ago
1
How is the rate of pullind determined in a steered simulation?

#14 sperezconesa closed 3 years ago
2
End-points Fixed

#13 sperezconesa opened 3 years ago
2
steeredmd beta version

#12 oliverfleetwood closed 3 years ago
0
switch to pip/pipenv for dependency management

#11 oliverfleetwood opened 3 years ago
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SPC: added restart from cpts and cpt generation every 5 minutes.

#10 sperezconesa closed 4 years ago
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issues with dihedral angle CVs

#9 oliverfleetwood closed 4 years ago
1
Convergence metrics for strings

#8 oliverfleetwood closed 4 years ago
0
Start simulations from checkpoint files if they exist

#7 oliverfleetwood closed 4 years ago
1
Function to clean and compress output

#6 oliverfleetwood opened 4 years ago
0
Pre-processing: steered MD

#5 oliverfleetwood closed 3 years ago
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Compute free energy and transitions

#4 oliverfleetwood closed 4 years ago
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Add support for previous optimisations

#3 oliverfleetwood opened 4 years ago
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Make gmx_jobs a stand alone library

#2 oliverfleetwood opened 4 years ago
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Add swarm simus to work queue directly when a restrained simu has finished

#1 oliverfleetwood opened 4 years ago
0