AMBER Archive (2003)

Subject: constraint + restraint

From: Jose Ramon Blas (jramon_at_ub222059.pcb.ub.es)
Date: Thu Jun 19 2003 - 18:58:41 CDT

Hi,
I am trying to run a MD simulation of a protein + waterCAP (many of the
residues of my protein are constrained by ibelly). In the same run, I
would like to restraint the distance between 2 atoms. (I use an
harmonic term as usually). When I build this mixed input file the output
gives 0.000 for all the energy terms.

Is this mixture somehow forbidden in sander?? If allowed, what should be
the order of the 2 parts in the sander input file?

Many thanks,

Blas

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Jose R. Blas
Molecular Modelling & Bioinformatics e-mail: jramon_at_mmb.pcb.ub.es
IRBB, Parc Cientific de Barcelona phone: + 34 93 403 71 55
C/Josep Samitier 1-5,
08028 Barcelona