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Cando chemistry language
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Feature request: GROMACS force field parsing #6

Open SSchott opened 5 years ago

SSchott commented 5 years ago

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 commented 5 years ago

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 commented 5 years ago

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 commented 5 years ago

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 commented 5 years ago

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 commented 5 years ago

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