AMBER Archive (2002)

Subject: Carnal+HBond confusion

From: Sanjeev B.S. (sanjeev_at_mbu.iisc.ernet.in)
Date: Wed Sep 18 2002 - 23:18:36 CDT

Hello,
        I have some confusions over carnal o/p regarding H-bonds.

1. The manual (p218) says that the hb LIST file would be in radians, but
   apparently it is in degrees. 2. Also the threshold angle that would be
   used was supposed to be diviation from linearity. Presumably it would
   be 180-Ang(Acceptor,Hyd,Donor) degrees (p224). But from Hbond LIST file
   o/p (at least for a few I checked), the angle printed is
   Angle(Acceptor,Donor,Hydrogen) (degrees).

I am confused over the o/p that I got, and would appriciate any
clarifications over this.

Thanks in advance,
-Sanjeev