AMBER Archive (2003)

Subject: [Fwd: Re: Backbone torsional angles' format?]

From: Holger Gohlke (gohlke_at_scripps.edu)
Date: Fri Feb 07 2003 - 18:23:15 CST

Hi,

this is not an elegant idea, but I don't know any better way by now. In
the function calcbackbone in meas.c in $AMBERHOME/src/carnal, remove the
lines starting with "#" at:

#ifdef DBG
                        if (!(i%4)) printf("\n");
                        printf("atoms %d-%d ", atomarray[i-3],
atomarray[i]);
#endif

and recompile carnal. Run carnal for just one snapshot and you should
get a list of starting and end atoms of each torsion measured.

Best regards

Holger 

-- 
+++++++++++++++++++++++++++++++++++++++++++++
Dr. Holger Gohlke
Dept. of Molecular Biology, TPC15
The Scripps Research Institute
10550 N. Torrey Pines Rd.
La Jolla CA 92037  USA
phone: +1-858-784-9788
fax:   +1-858-784-8896
email: gohlke_at_scripps.edu
+++++++++++++++++++++++++++++++++++++++++++++