Dear amber users,
I want ti calculate h-bond with cutoff= 30° ,
with hbond distance 3.5 angle 30.0 out k1.out
in the result i found angle > 30!! is it correct?
HBOND SUMMARY:
output to file k1.out,
data was sorted, intra-residue interactions are NOT included,
Distance cutoff is 3.50 angstroms, angle cutoff is 30.00 degrees
Hydrogen bond information dumped for occupancies > 0.00
DONOR ACCEPTORH ACCEPTOR
atom# :res.atom atom# :res.atom atom# :res.atom %occupied distance angle
| 147 :1.H50 | 6492 :2075.H2 6490 :2075.O | 100.00 2.705 ( 0.00) 90.03 ( 0.00)
| 147 :1.H50 | 6491 :2075.H1 6490 :2075.O | 100.00 2.705 ( 0.00) 149.11 ( 0.00)
| 147 :1.H50 | 5163 :1632.H2 5161 :1632.O | 100.00 3.473 ( 0.00) 116.92 ( 0.00)
| 147 :1.H50 | 5162 :1632.H1 5161 :1632.O | 100.00 3.473 ( 0.00) 66.64 ( 0.00)
Thanks for any help
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Mar 11 2011 - 06:30:03 PST
