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Create a FFXML System Constructor

See original GitHub issue

This will replace the old systembuilder.py to enable things such as FFXML, Smirks, and other features.

This is a broad topic and multiple other issues will spawn from it, but this is the general design issue.

Post Yank 1.0 issue

Issue Analytics

State:
Created 7 years ago
Comments:10 (5 by maintainers)

Top GitHub Comments

1reaction

davidlmobleycommented, Nov 21, 2016

Well, it definitely will be useful to us to have this in place whenever it happens. But yes, that’s definitely far too late to do any solvation calculations for our current SMIRFF paper, which we’re trying to wrap up this year. However, that’s what I was expecting, so it’s fine. 😃

Get back in touch if you need anything else to help with this when you guys head this direction.

0reactions

davidlmobleycommented, Dec 15, 2016

Do you already have a tool that does SMIRFF to AMBER inpcrd/prmtop boxes?

This is added in https://github.com/open-forcefield-group/smarty/pull/187 (still open as I finish a couple other minor things) if you guys want to check it out. But it’s just a couple of lines of code.

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