[gmx-users] Multiple torsional parameters

Pedro Alexandre Lapido Loureiro paloureiro at biof.ufrj.br
Tue Aug 19 18:37:01 CEST 2003


I am implementing the lipid force field of Smondyrev & Berkowitz (J Comp Chem 
20, 531 - 1999).
The problem is they use two expressions for one dihedral, such as:
LC2  LC2O    1  0.0   5.8576   3
LC2  LC2O    1 180.0  4.184    1
I have built my .top file in this way.
When I run grompp, there is a warning saying the former parameters will be 
overridden and the latter will be used.
How can I solve this?
(Sorry if a matter like this has been already discussed in the list...)


Pedro Alexandre Lapido Loureiro
Laboratório de Física Biológica
Instituto de Biofísica

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