AMBER Archive (2004)

Subject: Re: AMBER: restrain one tosion angle

From: Carlos Simmerling (carlos_at_ilion.bio.sunysb.edu)
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

===================================================================
Carlos L. Simmerling, Ph.D.
Associate Professor Phone: (631) 632-1336
Center for Structural Biology Fax: (631) 632-1555
Stony Brook University Web: http://comp.chem.sunysb.edu/carlos
Stony Brook, NY 11794-5115 E-mail: carlos.simmerling_at_stonybrook.edu
===================================================================

Yaroslava Yingling wrote:

>Greetings,
>
>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'
>&end
>
>However, no restrains have been recognised. I obviously missing something. I
>will appreciate some help...
>
>Thanks,Yara
>
>
>
>-------------------------------------------------
>
>-----------------------------------------------------------------------
>The AMBER Mail Reflector
>To post, send mail to amber_at_scripps.edu
>To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu
>
>
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu