From: snoze pa (snoze.pa_at_gmail.com)
Date: Fri Jul 20 2007 - 10:20:58 CDT
Thanks a lot leo. Appreciate your help.
Best s
On 7/19/07, Leonardo Trabuco <ltrabuco_at_ks.uiuc.edu> wrote:
>
> Hi,
>
> You have some dihedral angles defined more than once in your parameter
> file. NAMD is telling you that it's considering the last definitions you
> have. You should check on your parameter file why you are redefining the
> same dihedrals.
>
> Best,
> Leo
>
> On Thu, Jul 19, 2007 at 05:44:48PM -0500, snoze pa wrote:
> > Hi, Thanks a lot for your help. I am getting following message in
> NAMD... do
> > u think any thing is not going wrong here!!!
> > thanks
> > Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS
> >
> > Warning: DUPLICATE DIHEDRAL ENTRY FOR CE2-CE1-CT2-CT3
> > PREVIOUS VALUES MULTIPLICITY: 1
> > k=0.5 n=3 delta=0
> > INCREASING MULTIPLICITY TO: 2
> > k=0.5 n=1 delta=180
> > Warning: IDENTICAL PERIODICITY! REPLACING OLD VALUES BY:
> > k=1.3 n=3 delta=180
> >
> > Warning: DUPLICATE DIHEDRAL ENTRY FOR HE1-CE1-CT2-HA
> > PREVIOUS VALUES MULTIPLICITY: 1
> > k=0.87 n=3 delta=0
> > Warning: IDENTICAL PERIODICITY! REPLACING OLD VALUES BY:
> > k=0 n=3 delta=0
> >
> > Warning: DUPLICATE DIHEDRAL ENTRY FOR HE1-CE1-CT3-HA
> > PREVIOUS VALUES MULTIPLICITY: 1
> > k=0.34 n=3 delta=0
> > Warning: IDENTICAL PERIODICITY! REPLACING OLD VALUES BY:
> > k=0 n=3 delta=0
> >
> > Warning: DUPLICATE DIHEDRAL ENTRY FOR X-CE1-CE1-X
> > PREVIOUS VALUES MULTIPLICITY: 1
> > k=5.2 n=2 delta=180
> > INCREASING MULTIPLICITY TO: 2
> > k=0.15 n=1 delta=0
> > Warning: IDENTICAL PERIODICITY! REPLACING OLD VALUES BY:
> > k=8.5 n=2 delta=180
>
> --
> Leonardo Trabuco, Ph.D. student
> Theoretical and Computational Biophysics Group
> University of Illinois at Urbana-Champaign
>
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