From: Leonardo Trabuco (ltrabuco_at_ks.uiuc.edu)
Date: Thu Jul 19 2007 - 17:50:38 CDT
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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