Ecosyste.ms: Issues

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GitHub / marrink-lab/martini_sour issues and pull requests

#17 - write output even if analysis for single window fails

Issue - State: open - Opened by fgrunewald about 2 years ago

#16 - analysis breaks if acid is not surrounded by water

Issue - State: open - Opened by fgrunewald about 2 years ago

#15 - min file with -DFLEXIBLE

Issue - State: open - Opened by fgrunewald about 2 years ago

#14 - write tests

Issue - State: open - Opened by selimsami over 3 years ago

#13 - inital draft

Pull Request - State: open - Opened by fgrunewald over 3 years ago

#12 - uniformity of the conv_coords vectors

Issue - State: open - Opened by selimsami over 3 years ago

#11 - Analyze

Pull Request - State: closed - Opened by selimsami over 3 years ago - 1 comment

#10 - Titrate

Pull Request - State: closed - Opened by selimsami over 3 years ago - 1 comment

#9 - conv_coords module rewrite initial commit

Pull Request - State: closed - Opened by selimsami over 3 years ago - 1 comment

#8 - Add cocktail recipe

Issue - State: open - Opened by fgrunewald over 3 years ago

#7 - add publication

Issue - State: open - Opened by fgrunewald over 3 years ago

#6 - add GH Actions

Issue - State: open - Opened by fgrunewald over 3 years ago

#5 - implement multidir analysis option and take care of fitting

Issue - State: closed - Opened by fgrunewald over 3 years ago

#4 - test for legacy proton counting

Issue - State: open - Opened by fgrunewald over 3 years ago

#3 - rewrite conv_coords

Issue - State: closed - Opened by fgrunewald over 3 years ago

#2 - rewrite gen_itp

Issue - State: open - Opened by fgrunewald over 3 years ago

#1 - Add legacy files

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