VMD-L Mailing List

From: Peter Freddolino (petefred_at_umich.edu)
Date: Sat Nov 28 2020 - 18:03:01 CST

Could you please let us know in what context you're using the readpsf
command? What are you trying to do? In most usage cases (eg, if you're
trying to load a molecule for visualization), what you're actually looking
for is
mol new model.000.01.Alig_autopsf.psf

Best,
Peter

On Sat, Nov 28, 2020 at 3:42 PM Isuru Herath <ish9_at_cornell.edu> wrote:

> Hello,
>
> I was trying to run the command "readpsf model.000.01.Alig_autopsf.psf."
> This resulted in the following error:
>
> "psfgen) reading structure from psf file model.000.01.Alig_autopsf.psf
> psfgen) duplicate topology file model.000.01_autopsf-temp.top
> psfgen) Unable to add (duplicate?) residue AP1:26
>
> MOLECULE DESTROYED BY FATAL ERROR! Use resetpsf to start over."
>
> I would really appreciate any suggestions on how to fix this.
>
> The beginning of the model.000.01.Alig_autopsf.psf file looks like this:
>
> "
> PSF
>
> 9 !NTITLE
> REMARKS original generated structure x-plor psf file
> REMARKS 4 patches were applied to the molecule.
> REMARKS topology model.000.01_autopsf-temp.top
> REMARKS segment AP1 { first NTER; last CTER; auto angles dihedrals }
> REMARKS segment AP2 { first NTER; last CTER; auto angles dihedrals }
> REMARKS patch CTER AP1:68
> REMARKS patch NTER AP1:26
> REMARKS patch CTER AP2:108
> REMARKS patch NTER AP2:73
>
> 765 !NATOM
> 1 AP1 26 PHE HT1 HC 0.350000 1.0080 0
> 2 AP1 26 PHE HT2 HC 0.350000 1.0080 0
> 3 AP1 26 PHE N NH3 -0.300000 14.0070 0
> 4 AP1 26 PHE HT3 HC 0.350000 1.0080 0
> 5 AP1 26 PHE CA CH1E 0.250000 13.0190 0
> 6 AP1 26 PHE CB CH2E 0.000000 14.0270 0
> 7 AP1 26 PHE CG C 0.000000 12.0110 0
> 8 AP1 26 PHE CD1 CR1E 0.000000 13.0190 0
> 9 AP1 26 PHE CD2 CR1E 0.000000 13.0190 0
> 10 AP1 26 PHE CE1 CR1E 0.000000 13.0190 0
> 11 AP1 26 PHE CE2 CR1E 0.000000 13.0190 0
> 12 AP1 26 PHE CZ CR1E 0.000000 13.0190 0
> 13 AP1 26 PHE C C 0.550000 12.0110 0
> 14 AP1 26 PHE O O -0.550000 15.9990 0
> 15 AP1 27 ASP N NH1 -0.350000 14.0070 0
> 16 AP1 27 ASP H H 0.250000 1.0080 0
> 17 AP1 27 ASP CA CH1E 0.100000 13.0190 0
> 18 AP1 27 ASP CB CH2E -0.160000 14.0270 0"
>
> Any help would be greatly appreciated.
>
> Thank you,
> Isuru
>