VMD-L Mailing List
From: Law, Yu Kay (lawy_at_iue.edu)
Date: Fri Aug 17 2012 - 10:20:26 CDT
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Dear all,
I have tried to use the top_all36_na.rtf file for running AutoPSF using
VMD 1.9.1 on Mac OS 10.6. The file came from
http://mackerell.umaryland.edu/download.php?filename=CHARMM_ff_params_files
/toppar_c36_aug12.tgz and I wanted to use the CHARMM36 edition of the new
additive DNA force fields.
Unfortunately, when I tried to load this up, the DEO2 patch appears to be
triggered for no reason and this aborted the setup. I did want the 5TER
and 3TER patches applied.
The last few lines of the output were as follows:
psfgen) building segment N1
psfgen) reading residues from pdb file TpA_Bform_autopsf-temp.pdb_N1.pdb
psfgen) extracted 2 residues from pdb file
psfgen) setting patch for first residue to 5TER
psfgen) setting patch for last residue to 3TER
psfgen) Info: generating structure...psfgen) Info: skipping conformation
O3'-O5'-P-O2P at beginning of segment.
psfgen) Info: skipping conformation O3'-O5'-P-O1P at beginning of segment.
psfgen) Info: skipping conformation O3'-P-O5'-C5' at beginning of segment.
psfgen) Info: skipping bond O3'-P at end of segment.
psfgen) Info: skipping conformation C3'-O3'-P-O5' at end of segment.
psfgen) Info: skipping conformation C4'-C3'-O3'-P at end of segment.
segment complete.
psfgen) reading coordinates from pdb file
TpA_Bform_autopsf-temp.pdb_N1.pdb for segment N1
psfgen) Warning: failed to set coordinate for atom P T:1 N1
psfgen) Warning: failed to set coordinate for atom O1P T:1 N1
psfgen) Warning: failed to set coordinate for atom O2P T:1 N1
psfgen) applying patch DEO1 to 1 residues
psfgen) unknown patch type DEO1
Could someone please let me know what sort of mistake I've probably made
here?
Thanks very much.
Yu Kay Law
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