Ecosyste.ms: Issues

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GitHub / choderalab/saltswap issues and pull requests

#31 - Removed travis CI config file

Pull Request - State: closed - Opened by mikemhenry over 3 years ago

#29 - DHFR no swapping

Issue - State: open - Opened by NelsonRamallo almost 6 years ago - 10 comments

#28 - swapper.work_add and swapper.work_rm

Issue - State: open - Opened by Mathsnel over 6 years ago - 2 comments

#27 - Add Zenodo DOI and bioRxiv citation to README

Pull Request - State: closed - Opened by jchodera about 7 years ago - 1 comment

#26 - Bugfix for Swapper.update_fractional_ion

Pull Request - State: closed - Opened by bas-rustenburg over 7 years ago - 3 comments

#25 - Bug in update_fractional_ion

Issue - State: closed - Opened by bas-rustenburg over 7 years ago - 1 comment

#24 - Update and fix to devtools

Pull Request - State: closed - Opened by gregoryross over 7 years ago

#23 - Updated free energies with more accurate values

Pull Request - State: closed - Opened by gregoryross over 7 years ago

#21 - ImportError: No module named mcmc_samplers

Issue - State: open - Opened by aghanbar over 7 years ago - 1 comment

#20 - Question on relaxation vs alchemical steps

Issue - State: open - Opened by davidlmobley over 7 years ago - 32 comments

#19 - Add sphinx docs

Issue - State: open - Opened by jchodera over 7 years ago

#17 - Update README

Pull Request - State: closed - Opened by jchodera over 7 years ago

#15 - Functions to couple saltswap with protons

Pull Request - State: closed - Opened by gregoryross over 7 years ago

#14 - New simple function to add salt to a system

Pull Request - State: closed - Opened by gregoryross over 7 years ago

#13 - A wrapper for performing SAMS

Pull Request - State: closed - Opened by gregoryross over 7 years ago

#12 - A user friendly wrapper for saltswap

Pull Request - State: closed - Opened by gregoryross over 7 years ago

#11 - How to deal with systems that require neutralizing counter ions?

Issue - State: closed - Opened by gregoryross over 7 years ago - 3 comments

#10 - Acceptance test fix for resetting the volume

Pull Request - State: closed - Opened by gregoryross over 7 years ago - 2 comments

#9 - Minor changes to the storage of simulation results

Pull Request - State: closed - Opened by gregoryross over 7 years ago - 3 comments

#8 - Add continuous integration via travis and appveyor

Pull Request - State: closed - Opened by jchodera over 7 years ago - 7 comments

#7 - New data storage tool

Pull Request - State: closed - Opened by gregoryross almost 8 years ago - 2 comments

#6 - Update to include support for openmmtools.integrators

Pull Request - State: closed - Opened by gregoryross almost 8 years ago

#5 - Migrate analysis and results to a separate repository

Issue - State: open - Opened by gregoryross almost 8 years ago - 2 comments

#4 - Add travis testing

Issue - State: closed - Opened by jchodera almost 8 years ago - 11 comments

#2 - Added new scripts for benchmarking updateParametersInContext

Pull Request - State: closed - Opened by gregoryross almost 8 years ago

#1 - Clean up

Pull Request - State: closed - Opened by gregoryross about 8 years ago