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
>>> 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,
>> Try this one:
>> 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
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