AMBER Archive (2006)

Subject: Re: AMBER: hbond analysis

From: Thomas Cheatham (tec3_at_utah.edu)
Date: Tue Oct 03 2006 - 11:27:56 CDT

> Thanks for answering but the "acceptor" has nothing to do with waters.
> The mask :1-467_at_O* means all possible oxygens in the protein itself.

OK, then you need to make sure that there is a 1-1 mapping between oxygens
and hydrogens in the selections. The easiest way to do this is NOT to use
the mask but to explicitly pick them for each residue. Although tedious
the first time, you can re-use the script....

acceptor SER OG HG
acceptor THR OG1 HG1

--tom

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