AMBER Archive (2009)

Subject: Re: [AMBER] question with hbond in carnal

From: Bill Ross (ross_at_cgl.ucsf.edu)
Date: Tue Oct 20 2009 - 11:32:56 CDT

Carnal treats the heavy atom covalently bonded to the H as the donor.
(Ptraj has the reverse convention.)

> GROUP g1 ((RES 233)&(ATOM TYPE OE1));
> GROUP g2 (ATOM TYPE H1 H2) ;
>
> OUTPUT
> HBOND h1 DONOR EXACT g1 ACCEPTOR EXACT g2 STATS;

Try swapping donor and acceptor and including the heavy atom(s)
bonded to type H1,H2.

Bill

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