AMBER Archive (2009)

Subject: RE: [AMBER] ptraj, CHARMM PSF and CMAP

• Previous message: musa özboyacý: "[AMBER] Dipole command in ptraj"
• In reply to: Hannes Loeffler: "[AMBER] ptraj, CHARMM PSF and CMAP"
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Hi Hannes,

This is fixed in the current development tree. I will put together a bugfix
against ambertools 1.2

All the best
Ross

> -----Original Message-----
> From: amber-bounces_at_ambermd.org [mailto:amber-bounces_at_ambermd.org] On
> Behalf Of Hannes Loeffler
> Sent: Wednesday, January 14, 2009 1:45 AM
> To: AMBER Mailing List
> Subject: [AMBER] ptraj, CHARMM PSF and CMAP
>
> Hello,
>
> I just found that ptraj 9/10 cannot handle CHARMM PSF files containing
> the header "PSF CMAP". Looking at the code I see that ptraj expects
> either "PSF\n", "PSF \n" or "PSF CMAP CHEQ\n". The PSF file I have was
> generated with psfgen.
>
>
> Hannes.
>
>
>
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• Previous message: musa özboyacý: "[AMBER] Dipole command in ptraj"
• In reply to: Hannes Loeffler: "[AMBER] ptraj, CHARMM PSF and CMAP"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]