AMBER Archive (2001)

Subject: anal ouput

From: Francois Dupradeau (fyd_at_u-picardie.fr)
Date: Mon Mar 05 2001 - 02:40:14 CST

Dear Amber-Users,

SANDER presents energy values with 4 numbers after the decimal point (in
the "mdinfo" file for instance).

I display and decompose the energy values of ALL the
bonds/angles/dih./etc... of a structure using ANAL(ENERGY keyword in the
Anal input). On the contrary, the precision in ANAL outputs is different
:
- For nonbond intereactions : 3 numbers after the decimal point are
presented,
- For bond and torsions interactions: 3 numbers after the decimal point
and
- For angle intereactions : 2 numbers after the decimal point.

Is it possible to present the SAME precision in Anal ouputs than in
Sander ouputs (I mean with 4 numbers after the decimal point)?

Thanks, Best regards,
Francois 

--
  F.-Y. Dupradeau
     ------
http://www.u-picardie.fr/UPIC/UPJV/recherche/labos/bpd/fyd.htm