Hi Ross
Thanks for your response. I am sending the files you asked for. The pdb file was made using CHARMM along with the PSF file. However, I have not tried using a charmm coordinate file. If I understand you correctly, I could try using a charmm coord file in CHAMBER to create AMBER files instead of a pdb file generated from CHARMM.
I used the executable 2Chamber.in to generate AMBER files.
Cheers, Steve
________________________________________
From: Ross Walker [ross.rosswalker.co.uk]
Sent: Wednesday, May 25, 2011 12:45 PM
To: 'AMBER Mailing List'
Subject: Re: [AMBER] CHAMBER
Hi Steve
> I am attempting to use CHAMBER to turn psf and charmm pdb files into
> Amber files. When I do this I get an error "at line 783 pf file
> _write_prmtop.f Fortran runtime error: Bad value during floating point
> read"
It would be helpful to see the pdb file, the psf and top and par files as
well as the exact command line you are giving to Chamber.
Also, how did you make the pdb file? Often it is best to process the pdb
file through charmm and then have it write a pdb and use that pdb.
Alternatively why not try using the charmm coordinate file? - You can write
one of those at the same time you write the psf.
All the best
Ross
/\
\/
|\oss Walker
---------------------------------------------------------
| Assistant Research Professor |
| San Diego Supercomputer Center |
| Adjunct Assistant Professor |
| Dept. of Chemistry and Biochemistry |
| University of California San Diego |
| NVIDIA Fellow |
| http://www.rosswalker.co.uk | http://www.wmd-lab.org/ |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
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Received on Wed May 25 2011 - 11:30:02 PDT
