From: Peter Freddolino (petefred_at_ks.uiuc.edu)
Date: Wed Mar 02 2011 - 13:28:48 CST
You can get sample files and a pre-equilibrated box of TIP4P water (for
use with solvate) from http://www.ks.uiuc.edu/~petefred/tip4p-kit.tbz.
Using TIP4P-2005 can be obtained with a straightforward modification of
the accompanying topology file.
On 03/02/2011 01:21 PM, Ana Celia Vila Verde wrote:
> Two things:
> I'm interested in simulating tip4p/2005 water using namd. Would anybody
> share a tested pdb and psf file for tip4p water (which has the same
> interaction sites but different parameters) so I can be sure the format
> of my own files is correct? The reason I need them is that I don't know
> how namd handles the massless negative particle in tip4p water, so I
> don't know which information (bonds ,angles, dihedrals, impropers) needs
> to be listed in the psf file.
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