Converting PSF *BACK* to CHARMM

From: Philip Peartree (p.peartree_at_postgrad.manchester.ac.uk)
Date: Fri Feb 15 2008 - 03:17:12 CST

Hi all,

I've run some useful simulations with NAMD in the MM regime, but now my supervisor wants me to run some QM/MM calculations of the same systems. Since I've already set up the systems for NAMD I'd like to use the same input for Charmm, which in my head seems trivial... but the charmm guys decided to leave out the ability to read XPLOR format PSF (WHY!!!!). Does anyone know of an easy way to convert back to CHarmm format so I can avoid the tedious setup procedure in charmm?

Mr Philip Peartree MSc AMRSC
Computational Enzymology
University of Manchester

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