Hi Jorgen,
Can you send the psf as an attachment please. As well as the charmm script
you used to create the psf and the version of charmm you are using. This
will help to debug things.
All the best
Ross
> -----Original Message-----
> From: Jorgen Simonsen [mailto:jorgen589.gmail.com]
> Sent: Friday, September 24, 2010 7:06 AM
> To: AMBER Mailing List
> Subject: [AMBER] chamber At line 2692 of file _psfprm.f
>
> Hi
>
> I have taken a psf file from the charmm for ala.psf but when I use chamber
I
> get the same error as reported earlier. The psf format should be the
> original charmm and the command is the one from the tutorial
>
> chamber -top top_all27_prot_na.rtf -param par_all27_prot_na.prm -psf
> ala.psf
> -crd ala.pdb -cmap
>
>
> PSF
>
> 2 !NTITLE
> * MBOND/CHARMM TEST : GENERATION OF ALANINE DIPEPTIDE USING
> UNITED ATOM
> FORCEFI
> * DATE: 7/31/95 15:47:18 CREATED BY USER:
> alper
>
> 12 !NATOM
> 1 DIPE 1 ACE CH3 14 0.000000E+00 15.0350 0
> 2 DIPE 1 ACE C 11 0.550000 12.0110 0
> 3 DIPE 1 ACE O 51 -0.550000 15.9994 0
> 4 DIPE 2 ALA N 38 -0.350000 14.0067 0
> 5 DIPE 2 ALA H 1 0.250000 1.00800 0
> 6 DIPE 2 ALA CA 12 0.100000 13.0190 0
> 7 DIPE 2 ALA CB 14 0.000000E+00 15.0350 0
> 8 DIPE 2 ALA C 11 0.550000 12.0110 0
> 9 DIPE 2 ALA O 51 -0.550000 15.9994 0
> 10 DIPE 3 CBX N 38 -0.350000 14.0067 0
> 11 DIPE 3 CBX H 1 0.250000 1.00800 0
> 12 DIPE 3 CBX CA 14 0.100000 15.0350 0
>
>
> could be something other than the fomat issue?
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Received on Fri Sep 24 2010 - 08:00:10 PDT
