On Sun, 2014-10-26 at 21:28 -0700, Shubhadip Das wrote:
> Dear Users,
> I would like to convert my psf file generated by VMD (psfgen) to
> amber style format. I am using AMBER12 with AmberTools 14.
> Unfortunately, I obtained the following error:
>
>
> ===========================================================
> PSF input parsing summary
> ===========================================================
>
> Number of PSF flags found: 1
>
> Number of atoms
> found: 24
> Number of residues found: 1
>
> Number of bonds found: 24
> Number of angles found: 42
> Number of dihedrals found: 54
> Number of impropers found: 0
>
> Number of donors found: 0
> Number of acceptors found: 0
> Number of explicit nonbonded exclusions found: 0
>
> Number of groups found: 0
> Number of ST2 waters found: 0
>
> ===========================================================
>
> At line 292 of file psfprm.F90
> Fortran runtime error: Bad value during integer read
>
> I have attached here my psf (my_mol.psf) file.
That's not enough. We also need the CHARMM topology (RTF) and parameter
(PAR/PRM) files you used as well as the coordinate file (PDB or CHARMM
coordinate file) you are using. It would also help to tell us the
actual command as well.
If we can't reproduce your problem, we can't help.
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Mon Oct 27 2014 - 09:30:02 PDT
