[gmx-users] defining value in the mdp file

XAvier Periole x.periole at rug.nl
Thu Mar 11 17:00:33 CET 2010


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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