AMBER Archive (2000)

Subject: carnal:TORSION phipsi BACKBONE error

From: Thomas C. Bishop (Thomas.Bishop_at_tulane.edu)
Date: Fri Jan 21 2000 - 12:16:11 CST

Dear amber,

Carnal will not calculate backbone torsion angles given the command
 TORSION phipsi BACKBONE;

Carnal reports the following reason.

No main chain atoms.
(Old Leap prmtop's did not save chain info.)

Suggestions for calculating all backbone phi-psi torsions either with
carnal or other amber analysis tools?

Thanks,
Tom
( attached is complete carnal output file)

carnal -i dihed.in

                          - CARNAL -
                          AMBER 4.1

                      COORDINATE ANALYSIS

input dihed.in
> FILES_IN
> PARM p1 A.a.parm;
Reading parm file (A.a.parm)
parm: opening A.a.parm
A.a.parm title:
Aa
> STREAM s1 A.a.crd;
Using default parm (A.a.parm) for STREAM s1
stream: opening A.a.crd
>
> FILES_OUT
> TABLE tab1 phipsi.dat;
> DECLARE
> TORSION phipsi BACKBONE;
No main chain atoms.
(Old Leap prmtop's did not save chain info.) 

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Thomas.Bishop_at_tulane.edu
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