From: Mayne, Christopher G (
Date: Mon Sep 28 2015 - 21:26:00 CDT


TopoTools can duplicate a molecule an arbitrary number of times. Also, I believe that you can loop over the psfread <psf file> command using PSFGen.

Christopher Mayne

On Sep 28, 2015, at 6:57 PM, Prof. Eddie wrote:

Hi all,
I used fftk to parameterize a ligand and now I want to make a box with a bunch of them. I realize I need to take the pdb and add displaced copies (change x/y/z and atom number accordingly), but what about the psf? Is there a "simple" way to take my fftk psf and make multiple copies (or at least tell the autopsf script how to find the parameters for one copy). If there isn't I can just do it the hard way, but I'd like to know I'm not trying to reinvent the wheel.

Edward Ackad, Ph.D<>
Assistant Professor of Physics
Computational Nanophotonics
Southern Illinois University Edwardsville
(618) 650-2390