From: Dr. Eddie (eackad_at_gmail.com)
Date: Fri Nov 16 2012 - 13:51:19 CST
Is it only for the energy calculation? Is it not used in the dynamics then?
On Fri, Nov 16, 2012 at 1:48 PM, JC Gumbart <gumbart_at_ks.uiuc.edu> wrote:
> This line, for example, in the log file begs to differ:
>
> Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL
>
> CMAP has been in NAMD for many years now. This may be (or have been?) a
> mutator specific issue. If so, someone should check more closely that the
> plugin isn't generating additional superfluous cross terms.
>
> On Nov 16, 2012, at 1:15 PM, Dr. Eddie wrote:
>
> does namd use the cross-terms in the psf file for its calculations or is
> it ignored?
>
> Prof.
> Stefan Franzen: claims it does not
> http://www4.ncsu.edu/~franzen/public_html/CH795N/projects/DHP_MD.htm
>
> Anyone know for sure?
> Thanks,
> Eddie
>
>
>
-- Eddie
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