AMBER Archive (2004)

Subject: AMBER: restrain one tosion angle

From: Yaroslava Yingling (yaray_at_ncifcrf.gov)
Date: Fri Oct 08 2004 - 14:02:01 CDT

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