[gmx-users] Dihedral potentials

[XAvier Periole]

On Apr 16, 2010, at 3:22 PM, Florian Dommert wrote:

> 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.
yes, I noticed you actually mention it in your email :))
>
> 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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>>
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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
>
> -- 
> gmx-users mailing list    gmx-users at gromacs.org
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