Hi Jorgen,
I should add that, as far as I am aware, it should be fairly easy to convert
the psf file. You should just be able to load it into Charmm as an XPLOR psf
and then write the psf back out as a regular psf. Then you should be able to
process it through Chamber.
All the best
Ross
> -----Original Message-----
> From: Mark Williamson [mailto:mjw.mjw.name]
> Sent: Monday, September 13, 2010 8:11 AM
> To: AMBER Mailing List
> Subject: Re: [AMBER] chamber At line 2692 of file _psfprm.f
>
> On 13/09/2010 16:00, Jorgen Simonsen wrote:
> > Hi
>
> > At line 2692 of file _psfprm.f
> > Fortran runtime error: Bad value during integer read
> >
> > I have generated my psf using VMD so it is a little bit different
> than
> > charmm's psf format can chamber handle the psf for NAMD as well? I am
> using
> > ambertool 1.4.
>
>
> Hi,
>
> You might want to have a look at this thread:
>
> http://archive.ambermd.org/201002/0288.html
>
> This is failing because you are using an X-PLOR PSF file format;
> CHAMBER, at this moment in time, only supports native PSFs and extended
> native PSFs, i.e. ones generated directly from charmm.
>
> regards,
>
> Mark
>
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Received on Mon Sep 13 2010 - 09:30:03 PDT
