[gmx-users] different pairs in top file

Gianfranco Bocchinfuso gianfranco.bocchinfuso at uniroma2.it
Fri Sep 5 09:47:01 CEST 2003

Hi all
I have to define the pairs parameters just for few dihedrals in my topology, If I add the parameters in the [pairs] section of my *.top file (for example writing something as:

 [ pairs ]
    6      7  1
    7     10  1
    7     12  1
    7     13  1
    7     18  1  0.12496E-1  0.71747E-4
    7     26  1  0.53122E-2  0.72942E-5
    8     14  1
when I run mdrun the simulation stops with this message:

Fatal error: Force field inconsistency: 1-4 interaction parameters for atoms 6-17 not the same as for other atoms with the same atom type.

 Is there no way to define different LJ1-4 parameters just for a dihedral, if the 1st and 4th atom-types are the same of other dihedrals (NOTE: the 2nd and 3rd atoms in the dihedral that I have to modify are different from others)?


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