AMBER Archive (2004)

Subject: Re: AMBER: restrain one tosion angle

From: Carlos Simmerling (
Date: Fri Oct 08 2004 - 14:10:16 CDT

we would need to see your output file or a good description
of the error message. does it even look for restraints? does
it continue with MD, or end in an error?

here are some suggestions:
1) what amber version? amber8 needs the restraints in a separate file,
see the manual
2) &wt section goes right after first &end


Carlos L. Simmerling, Ph.D.
Associate Professor Phone: (631) 632-1336
Center for Structural Biology Fax: (631) 632-1555
Stony Brook University Web:
Stony Brook, NY 11794-5115 E-mail:

Yaroslava Yingling wrote:

>I would like to restrain one torsion angle in one residue in a molecule. I tried
> the following input
> ...
> nmropt=1,
> &end
> &rst
> IRESID=0, IAT=386,387,389,398,
> nstep1=0, nstep2=2000000, imult=0,
> ialtd=0,r2=-160.0, r3=-120.0, rk2=80, rk3=80.0,
> &end
> &wt
> type='END'
>However, no restrains have been recognised. I obviously missing something. I
>will appreciate some help...
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