NOE constraints with NAMD

From: Gianluca Interlandi (gianluca_at_bioc.unizh.ch)
Date: Tue May 10 2005 - 09:25:35 CDT

Is there a way to apply NOE restraints on some pairs of hydrogens?

I know there is in NAMD the command "restraints", but I would like to use
NOE restraints like in CHARMM:

NOE

    ! { 1. NOE }
    ASSIgn select atom @ProtID 2 H end select atom @ProtID 6 HA end -
           kmin 1.0 rmin 2.5 kmax 1.0 rmax 3.5 fmax 2.0

Any help would be appreciated.

Best,

   Gianluca

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Gianluca Interlandi gianluca_at_bioc.unizh.ch
                    +41 (0) 1 635 55 93
                    +41 (0)79 655 73 35
                    http://biocroma.unizh.ch/gianluca/

PhD-Student of the Department of Biochemistry
at the University of Zurich Irchel, Switzerland
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