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write output even if analysis for single window fails

Status: Open.

#17 In marrink-lab/martini_sour;

· fgrunewald opened on Nov 18, 2022

analysis breaks if acid is not surrounded by water

Status: Open.

#16 In marrink-lab/martini_sour;

· fgrunewald opened on Nov 18, 2022

min file with -DFLEXIBLE

Status: Open.

#15 In marrink-lab/martini_sour;

· fgrunewald opened on Nov 17, 2022

write tests

Status: Open.

#14 In marrink-lab/martini_sour;

· selimsami opened on Oct 20, 2021

uniformity of the conv_coords vectors

Status: Open.

#12 In marrink-lab/martini_sour;

· selimsami opened on Oct 14, 2021

Add cocktail recipe

Status: Open.

#8 In marrink-lab/martini_sour;

· fgrunewald opened on Sep 10, 2021

add publication

Status: Open.

#7 In marrink-lab/martini_sour;

· fgrunewald opened on Sep 10, 2021

add GH Actions

Status: Open.

#6 In marrink-lab/martini_sour;

· fgrunewald opened on Sep 10, 2021

test for legacy proton counting

Status: Open.

#4 In marrink-lab/martini_sour;

· fgrunewald opened on Sep 10, 2021

rewrite gen_itp

Status: Open.

#2 In marrink-lab/martini_sour;

· fgrunewald opened on Sep 10, 2021