[gmx-users] TIP3P water

Justin Lemkul jalemkul at vt.edu
Fri Nov 30 20:29:31 CET 2018

On 11/29/18 6:44 PM, Alex wrote:
> Hi all,
> We normally use TIP4P water for our work, but need to test TIP3P.
> Everything is scripted, so I did minimal changes that hopefully follow
> http://www.gromacs.org/Documentation/How-tos/TIP3P_coordinate_file
> In the topology, we are including tip3p.itp
> In the run script, we are solvating with -cs spc216.gro
> pdb2gmx is not used at any point, i.e. we already have a topology for the
> vacuum portion of the system and the only thing that's being added is
> water + ions.
> Is this sufficient?




Justin A. Lemkul, Ph.D.
Assistant Professor
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