[gmx-users] Dihedral potentials

[Florian Dommert]

Hello Xavier,

 thank you very much for the quick reply. As I use it in the topol.top file everything is fine, so the dihedrals should add up.

Cheers,

Flo


On 16.04.2010, at 15:05, XAvier Periole wrote:

> 
> On Apr 16, 2010, at 12:20 PM, Florian Dommert wrote:
> 
>> Hello,
>> 
>>  I have a question regarding the dihedral section in a topology file. If I define two parameters sets for the same dihedral, are the energies added up or is the first one replaced by the second one ? Unfortunately there is no sentence in the manual regarding this.
> Depends if you define it in the topology file or in the parameter file. 
> In the topology file the sum would be used.
> In the parameter file I would think only one would be used ... no idea 
> which but you could check this for a simple system and looking at 
> the tpr file using gmxdump.
> 
> XAvier
>> 
>> Cheers,
>> 
>> Flo
>> 
>> 
>> --
>> Florian Dommert
>> Dipl.-Phys.
>> 
>> Institute for Computational Physics
>> 
>> University Stuttgart
>> 
>> Pfaffenwaldring 27
>> 70569 Stuttgart
>> 
>> Phone: +49(0)711/685-6-3613
>> Fax:   +49-(0)711/685-6-3658 
>> 
>> EMail: dommert at icp.uni-stuttgart.de
>> Home: http://www.icp.uni-stuttgart.de/~icp/Florian_Dommert
>> 
>> -- 
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--
Florian Dommert
Dipl.-Phys.

Institute for Computational Physics

University Stuttgart

Pfaffenwaldring 27
70569 Stuttgart

Phone: +49(0)711/685-6-3613
Fax:   +49-(0)711/685-6-3658 

EMail: dommert at icp.uni-stuttgart.de
Home: http://www.icp.uni-stuttgart.de/~icp/Florian_Dommert

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