Dependencies

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David W Wright edited this page Mar 10, 2017 · 4 revisions

Definite

AmberTools (tleap/sleap, parmed and MMPBSA.py)
GROMACS
- Needed to build inputs for GROMACS simulations

Needed functionality - choice up for debate

PyRosetta or Modeller?
- Note: Licensing issues?
Testing - pytest?

Possible

NAMD?
- Exclsuively uses inputs from other codes
- Requires license email
- Could be useful to run test minimization and MD
SasMol
- Need something to hold/manipulate PDB information - some of this is provided by parmed though