[gmx-users] Topology and force fields

Lum Nforbi lumngwegia at gmail.com
Mon Apr 5 19:26:53 CEST 2010

Hello all,

        Below are the contents of a water1.top file that I used to simulate
2000 molecules of TIP3P water (NPT).  I made this topology file according to
the pattern on page 114 of the manual (topology for Urea in water). My
diffusion coefficient, viscosity and radial distribution functions matched
those for tip3p water in literature.
        Recently I was told that I did not need to use another force field
in the topology like ffcharmm27.itp since tip3p.itp is already a forcefield
on its own. Could this be true? I just wanted to verify the authenticity of
my simulation. If the structure of the topology below is not correct, please
let me know.

; The force field files to be included
#include "ffcharmm27.itp"

; Include TIP3P water topology
#include "tip3p.itp"

[ system ]
Pure Water

[ molecules ]
;molecule name number
SOL              1936
SOL                64

I appreciate your answers.

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