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choderalab
/
saltswap
Package to fluctuate the number of counterions in an OpenMM simulation
MIT License
6
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3
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Removed travis CI config file
#31
mikemhenry
closed
2 years ago
0
Unstable saltswap simulations in octahedral solvent boxes
#30
matiasmachado
opened
4 years ago
0
DHFR no swapping
#29
NelsonRamallo
opened
5 years ago
10
swapper.work_add and swapper.work_rm
#28
Mathsnel
opened
6 years ago
2
Add Zenodo DOI and bioRxiv citation to README
#27
jchodera
closed
6 years ago
1
Bugfix for Swapper.update_fractional_ion
#26
bas-rustenburg
closed
6 years ago
3
Bug in update_fractional_ion
#25
bas-rustenburg
closed
6 years ago
1
Update and fix to devtools
#24
gregoryross
closed
6 years ago
0
Updated free energies with more accurate values
#23
gregoryross
closed
6 years ago
0
Cut a release corresponding to version of the code used for manuscript
#22
jchodera
opened
6 years ago
0
ImportError: No module named mcmc_samplers
#21
aghanbar
opened
6 years ago
1
Question on relaxation vs alchemical steps
#20
davidlmobley
opened
7 years ago
32
Add sphinx docs
#19
jchodera
opened
7 years ago
0
Cut release if code is sufficiently stable for trial production simulations
#18
jchodera
opened
7 years ago
0
Update README
#17
jchodera
closed
7 years ago
0
No arguments (such as 'delta_chem') should carry implicit units
#16
jchodera
opened
7 years ago
0
Functions to couple saltswap with protons
#15
gregoryross
closed
7 years ago
0
New simple function to add salt to a system
#14
gregoryross
closed
7 years ago
0
A wrapper for performing SAMS
#13
gregoryross
closed
7 years ago
0
A user friendly wrapper for saltswap
#12
gregoryross
closed
7 years ago
0
How to deal with systems that require neutralizing counter ions?
#11
gregoryross
closed
7 years ago
3
Acceptance test fix for resetting the volume
#10
gregoryross
closed
7 years ago
2
Minor changes to the storage of simulation results
#9
gregoryross
closed
7 years ago
3
Add continuous integration via travis and appveyor
#8
jchodera
closed
7 years ago
7
New data storage tool
#7
gregoryross
closed
7 years ago
2
Update to include support for openmmtools.integrators
#6
gregoryross
closed
7 years ago
0
Migrate analysis and results to a separate repository
#5
gregoryross
opened
7 years ago
2
Add travis testing
#4
jchodera
closed
7 years ago
11
Rough simulations that explore how the number of salt pairs varies with the chemical potential
#3
gregoryross
closed
7 years ago
0
Added new scripts for benchmarking updateParametersInContext
#2
gregoryross
closed
7 years ago
0
Clean up
#1
gregoryross
closed
7 years ago
0