Restructure forcefield code

cgmartini / martinize.py

Create coarse grain Martini input files for Gromacs from (atomistic) pdb files.

32 stars 27 forks source link

Restructure forcefield code #2

Closed Djurredejong closed 9 years ago

Djurredejong commented 9 years ago

With the growing number of forcefields, the code including them needs to be restructured. I prefer if the standard options are include in the script and give the possibility to read separate files by the user. Bonus point is if also checks GMXDATA for possible Martini forcefields. This would require:

Separate out and rewrite the "catenate" definition.
Move all ff files to a separate directory.

Djurredejong commented 9 years ago

I thought I had this implemented correctly (part of pull request #6 ), but it currently only works once the script is catenated. When working with the seperate modules it is currently broken....

mdlab-jaakko commented 9 years ago

Did commit c674e8115fb5811b613391de31245ef0f27477bb fix this? If it did this can be closed.

Djurredejong commented 9 years ago

Done and closed