---------- Forwarded message ----------
Date: Wed, 19 Dec 2001 11:02:36 -0800 (PST)
From: Bill Ross <ross_at_cgl.ucsf.edu>
To: christobal_at_angelfire.com
Subject: Re: Cl and H-bonding
I triing to display H-bonding with Cl or Cl- and I would
like know there s a way with carnal or ptraj to analyse
these interactions? Maybe should I define these interactions before?
Note the EXACT keyword in carnal's HBOND.
HBOND hbid [DONOR [EXACT] g1] [ACCEPTOR [EXACT] g2]
[DISTANCE x] [ANGLE y] [STATS];
DONOR and ACCEPTOR indicate group ids for searching
for the appropriate atoms (note: donor is the heavy
atom to which the hydrogen is attached). The default
for either is all atoms. A single group id may be
given in place of separate definitions. If DONOR
and/or ACCEPTOR are specified, the EXACT option
forces carnal to use all heavy atoms that may apply,
instead of just the 'classic' ones such as oxygen and
nitrogen.
Bill Ross
Received on Thu Dec 20 2001 - 12:36:58 PST
