[gmx-users] defining value in the mdp file

[XAvier Periole]

Thanks for the info, I can stop trying :))

This is indeed a very useful option and hopefully easy to
implement.

XAvier.

On Mar 11, 2010, at 5:07 PM, Berk Hess wrote:

> Hi,
>
> GMX 3 called cpp, GMX 4 uses its own cpp. I guess gmxcpp does not  
> support this.
> This is indeed a useful feature.
> I have cc'ed David to ask if he can implement this.
>
> Berk
>
> > From: x.periole at rug.nl
> > To: gmx-users at gromacs.org
> > Date: Thu, 11 Mar 2010 17:00:33 +0100
> > Subject: [gmx-users] defining value in the mdp file
> >
> >
> > Dears,
> >
> > I used to define values in the mdp file that are used in the
> > topology. See below
> > for an example. This is a way to easily make changes in the  
> topology.
> >
> > This was perfectly working in gmx331/333 but is not working  
> anymore in
> > gmx407.
> > The value is clearly not passed along when processing the topology
> > with grompp.
> >
> > Typically if the "value" is used in the reference value of a bond
> > definition I get the
> > classic error message that there is no default value for the bond.
> >
> > I can't understand where the problem comes from.
> >
> > I run both gmx version on the same computer in case it matters.
> >
> > Any suggestion would be appreciated.
> >
> > XAvier.
> >
> > exemple of use:
> >
> > in the mdp file:
> > define = -DRR=6.0
> >
> > in the topology:
> > [ bonds ]
> > ...
> > 200 204 1 RR 5000
> > ...
> >
> >
> > --
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