Hello, I am working on a system involving a protein and a small ligand
defined in the Charmm Force field.
With PSFGEN (psfscript.psf) I generated psf and pdb files of my system.
Next, with VMD > Solvate I added water molecules and generated new psf
files.
After that I used Parmed (in Amber16) to generate prmtop and inpcrd files.
But, when I run a minimization with these inpcrd and prmtop, I get the
following error:
"Error: A residue defined as a "fast 3-point water"
is not defined by a triangle of three bonds.
Residue 892 contains 2 bonds."
I attach the prmtop:
https://www.dropbox.com/s/jjmp427gyl0kfwh/emc_neutral.prmtop?dl=0
Thanks in advance.
David.
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Received on Thu Sep 07 2017 - 16:30:02 PDT
