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Feature request: GROMACS force field parsing #6

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SSchott opened this issue Mar 30, 2019 · 5 comments
Open

Feature request: GROMACS force field parsing #6

SSchott opened this issue Mar 30, 2019 · 5 comments

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@SSchott
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SSchott commented Mar 30, 2019

As discussed in FL:
Being able to parse force field files from GROMACS (and from CHARMM too for that matter), that include atom names with 4 letter codes and LJ cross-terms, and write topologies in AMBER format. The latter should be achievable similarly as with LJEDIT format from David Cerutti.

@drmeister
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Ok, sounds good. I'm just adding Smirnoff - and that is leading me to generalize some of the force field code that will make it easier to handle other force field files.
I'll be back once I have the changes in place.

@drmeister
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To be specific for GROMACS what force field files are you looking for?
Which of these files do you want cleap to read and write?
http://manual.gromacs.org/documentation/2018/user-guide/file-formats.html#mdp

@SSchott
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SSchott commented Apr 3, 2019

I guess itp and top would be required. You can use the martini force field as a test case: http://cgmartini.nl/index.php/force-field-parameters/particle-definitions
They have a v3.0b that you could try.

@drmeister
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The martini force field is a course-grained model - is that what you are using?
I thought you were using the GROMOS force field.

@SSchott
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SSchott commented Apr 11, 2019

I am interested in martini right now, but the parsing should work irrespective of being GROMOS or martini, right?

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