marrink-lab / polyply_1.0

Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
Apache License 2.0
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fix issue 285 #331

Closed fgrunewald closed 3 months ago

fgrunewald commented 1 year ago

@csbrasnett this is a clean PR with all changes we did yesterday. I also fixed the template generation issue. Can you test this branch?

To Do

csbrasnett commented 1 year ago

Bonded parameters look good on testing, but the VS-BB exclusions don't seem to be generated at all?

for generating coordinates the molecule checking fails too, error of two disjointed parts

fgrunewald commented 1 year ago

@csbrasnett I fixed the exclusions. For the structure coordinate generation works though? Can you make a example available to me.

csbrasnett commented 1 year ago

Looks to work now

fgrunewald commented 3 months ago

@csbrasnett the peprint is already out. Are these parameters up to date? Can we merge and release it?

Also can you add the citation to the preprint paper?