Re: AW: Dihedrals multiplicity!

From: Kenno Vanommeslaeghe (kvanomme_at_rx.umaryland.edu)
Date: Thu Feb 13 2014 - 17:53:49 CST

Additionally, users should leave the force fields alone unless they're
really really sure of what they're doing.

On 02/13/2014 03:23 PM, Norman Geist wrote:
> Additionally, this has nothing to with namd but with forcefield definitions.
>
> Norman Geist.
>
>
>> -----Ursprüngliche Nachricht-----
>> Von: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] Im
>> Auftrag von Jeffrey Potoff
>> Gesendet: Donnerstag, 13. Februar 2014 18:34
>> An: Anna Borlsky
>> Cc: namd-l_at_ks.uiuc.edu
>> Betreff: Re: namd-l: Dihedrals multiplicity!
>>
>> On 02/13/2014 12:27 PM, Anna Borlsky wrote:
>>> Dear Jeffrey,
>>>
>>> Thank you very much for the link, but I did not found in it an answer
>>> to my question.
>>> What I see is that when I changed the multiplicity of the dihedrals
>> in
>>> namd the molecule twisted. But I do not know which are the right
>>> multiplicities to use and what does they mean in the simulation.
>>>
>>> Best regards,
>>> Vanessa
>>>
>> Try this one:
>>
>> http://www.ks.uiuc.edu/Training/Tutorials/science/forcefield-
>> tutorial/forcefield-html/node6.html
>>
>> Specifically, you should read the section entitled "A Closer Look at
>> Dihedral Parameters"
>>
>> --
>> ======================================================================
>> Jeffrey J. Potoff jpotoff_at_wayne.edu
>> Associate Professor and Director of Early Engineering Programs
>> Department of Chemical Engineering and Materials Science
>> Wayne State University 5050 Anthony Wayne Dr
>> Detroit, MI 48202
>> http://potoff1.eng.wayne.edu
>> ======================================================================
>
>

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