Bugfix for Swapper.update_fractional_ion

choderalab / saltswap

Package to fluctuate the number of counterions in an OpenMM simulation

MIT License

6 stars 3 forks source link

Closed bas-rustenburg closed 7 years ago

bas-rustenburg commented 7 years ago

This PR fixes #25 and adds a unit test.

bas-rustenburg commented 7 years ago

Need to verify that build succeeds on travis.

bas-rustenburg commented 7 years ago

If this works, we can merge and cut a 0.5.2 release.

bas-rustenburg commented 7 years ago

Looks like there is still a bug, but this one is likely in my test.