[gmx-users] defining value in the mdp file
gmx3 at hotmail.com
Thu Mar 11 17:07:33 CET 2010
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.
> 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
> 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
> 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.
> exemple of use:
> in the mdp file:
> define = -DRR=6.0
> in the topology:
> [ bonds ]
> 200 204 1 RR 5000
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