aakognole / build-a-psf

Builds CHARMM PSF, CRD and PDB files for a given residue name.

build-a-psf

To build a CHARMM psf, crd and pdb file for a given residue name.

Both c36 and drude residues can be built.

What you need:

• CHARMM (https://academiccharmm.org/)

Usage:

./run <drude/c36> <resid>

e.g.

./run c36 benz