[AMBER] ptraj, CHARMM PSF and CMAP

From: Hannes Loeffler <hannes.loeffler.stfc.ac.uk>
Date: Wed, 14 Jan 2009 09:45:07 +0000

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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Received on Fri Jan 16 2009 - 01:07:15 PST