Dear List,
I downloaded top and par files for charmm22* force field available at ACEMD
website. I then used VMD to create psf and pdb files using psfgen, solvate
and ionize plugins of vmd. It seems vmd writes out psf in xplor format.
I then used chamber with nocmap option to convert psf and pdb files to
prmtop and inpcrd. However, I get this error.
Error: A residue defined as a "fast 3-point water"
is not defined by a triangle of three bonds.
Residue 24 contains 2 bonds.
The amber files generated by charmm-gui runs without error.
Does chamber support xplor psf format?
--
Regards,
Dr. Neha S. Gandhi,
Vice Chancellor's Research Fellow,
Queensland University of Technology,
2 George Street, Brisbane, QLD 4000
Australia
LinkedIn
Research Gate
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Jul 22 2016 - 05:00:02 PDT
