[gmx-users] defining value in the mdp file
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
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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