[gmx-users] Define Heavy Water
mark.j.abraham at gmail.com
Mon Dec 1 18:20:51 CET 2014
You need to use a topology that #includes a water .itp file that has an
#ifdef HEAVY_H clause. IIRC, some of the water .itp files in the Gromacs
distribution have this. Then use "define = -DHEAVY_H" in the .mdp file like
the examples in the default .mdp files suggest.
On Mon, Dec 1, 2014 at 5:12 PM, xy21hb <xy21hb at 163.com> wrote:
> Dear all,
> In ffnonbonde.itp, there is a "ifdef HEAVY_H",
> I wonder how I can use it.
> I tried "define=HEAVY_H" in .top or .mdp,
> but neither works.
> I just wanna simulate heavy water system.
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