[gmx-users] Define Heavy Water

[Mark Abraham]

Hi,

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.

Mark

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.
>
>
> Best,
>
>
> Yao
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