I have finished the mods to chamber to read xplor psfs including test cases. Is it ok to check it in?
Mike
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-----Original Message-----
From: case [mailto:case.biomaps.rutgers.edu]
Sent: Saturday, March 12, 2011 06:55 AM Mountain Standard Time
To: AMBER Mailing List
Subject: Re: [AMBER] AmberTools 1.4 possible bug for secstruct (test case attached)
On Sat, Mar 12, 2011, Tru Huynh wrote:
>
> my self compiled ptraj seems to be unable to find the secondary structure
The pdb file vmd (or maybe Molefacture) created is quite non-standard: it kind
of looks like PDB version 3, but the hydrogen names are wrong. As a
guess, try changing the HN atoms to "H", and see if that helps.
....dac
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Received on Mon Mar 14 2011 - 10:00:04 PDT
