Re: Multiple Dihedral in CHARMM parameters

From: Jérôme Hénin (jerome.henin_at_ibpc.fr)
Date: Mon Jan 19 2015 - 04:57:07 CST

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Hi Javad,

Those parameters would be all used by NAMD: the actual dihedral potential
is the sum of those functions, i.e. a kind of cosine series.
The PSF file still has only one dihedral for each rotatable bond.

Jerome

On 19 January 2015 at 08:19, JAVAD NOROOZI <noroozijavad_at_remove_yahoo.com>
wrote:

> Hi,
> I see multiple dihedrals parameter sets with different multiplicities to a
> specfic dihedral type (as specified by atom types) in CHARMM paprameter
> file .
> What is idea behind listing those parameter sets, which one is used by
> NAMD?
> Would it effect the number of dihedrals in the autogenerated PSF file ?
>
> Thanks in advance
> Javad
>
>
>

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