Re: [AMBER] angle in h-bond analysis

From: mirage . <m.o.m.live.fr>
Date: Mon, 14 Mar 2011 07:40:47 +0000

Hi,
Anny one help me?

> From: m.o.m.live.fr
> To: amber.ambermd.org
> Date: Fri, 11 Mar 2011 14:10:20 +0000
> Subject: [AMBER] angle in h-bond analysis
>
>
> Dear amber users,
>
> I want to 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
>
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Received on Mon Mar 14 2011 - 01:00:03 PDT
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