[gmx-users] defining value in the mdp file

[Berk Hess]

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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