DihedralScanner

Quick setup to perform a potential energy scan (PES) for a dihedral using charmm (MM) and psi4 (QM) for force-field parameterization.

Usage:

$ ./run_scan <drude/c36> <resid> <atomname1> <atomname2> <atomname3> <atomname4>

e.g. ./run_scan c36 buta c1 c2 c3 c4

Need psf and crd files named: <resid>.<c36/drude>.psf & <resid>.<c36/drude>.crd

(to generate the psf and crd files for an existing residue use: https://github.com/aakognole/build-a-psf)

What you need to have:

• CHARMM (https://academiccharmm.org/)
• Psi4 (https://psicode.org/)
• Numpy, Matplotlib

Optional

• PyMol (https://anaconda.org/conda-forge/pymol-open-source)