GROMOS 54A6 force field readme clarification

[TRY-ER]

I have been going through GROMACS force fields available as well as GROMOS documentation. I could not find the GROMOS 54A6 force field (mentioned in readme.md). I found in the list like gromos 53A6 or 54A7 but not 54A6. Can you clarify which exact version the polyply is aligned with ?

[ricalessandri]

Here's a list of the available polymers and corresponding force fields: https://github.com/marrink-lab/polyply_1.0/blob/master/LIBRARY.md; for GROMOS, we either have 53A6 or 2016H66.

I don't see 54A6. Where did you see that? Please link it as it may be a typo and should be fixed.

[TRY-ER]

Definitely a typo.

[TRY-ER]

Here's a list of the available polymers and corresponding force fields: https://github.com/marrink-lab/polyply_1.0/blob/master/LIBRARY.md; for GROMOS, we either have 53A6 or 2016H66.

I don't see 54A6. Where did you see that? Please link it as it may be a typo and should be fixed.

Thank you for your response, I went through the data directory as well to find all the supported polymer types. I am implementation a study for mPEG-b-PCL chain with the GROMOS53A6 for nano-particle formation. If you will be interested I can raise a PR for integrating the force-field for the same upon complete execution.

[ricalessandri]

thanks for opening the PR; @fgrunewald will merge.

Sure, we welcome contributions to the polyply library