Hi CHARMM users,
I am currently moving one of my simulations to from all27_prot_lipid and toppar_all27_lipid_cholesterol ff to all36 ff.
I just was wondering if there are some tools to make the transition more convenient.
So did anyone automate all the required steps?
1) Reading old psf/coor with old ff, renaming alpha chain atoms and create PDB.
2) Split PDB into single segmented files (with grep).
3) generate new psf/coor/pdb file from the separated pdb files with the new ff.
I made the steps via PDB to omit trouble with the "MASS" statement.
Is there a more sleekly way while I am already asking.