AMBER Archive (2005)

Subject: Re: AMBER: INTRA molecular hbonds

From: Fabian Boes (fabian.boes_at_itb.uni-stuttgart.de)
Date: Mon Jun 27 2005 - 09:45:13 CDT


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Dear Giulio,

try the keyword "includeself".

Bye,

Fabian

Giulio Rastelli wrote:
| By default, if I'm correct the hbond analysis made with ptraj (amber8)
| computes the inter-molecular hbonds between atoms specified as donors
| and acceptors. Is there a way to keep track of INTRA-molecular hbonds as
| well? Many thanks in advance.
| Giulio

- --

Fabian Bös

Institute of Technical Biochemistry
University of Stuttgart / Germany

Phone: +49-711-6857481
Fax: +49-711-6853196
Email: fabian.boes_at_itb.uni-stuttgart.de

http://www.itb.uni-stuttgart.de

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