For a particular application, I use Leap to add charges to the atoms in a protein and then I save the coordinate and prmtop files. I then generate a pdb file that includes the charges using ambpdb with the -pqr option. When I use this approach, the coordinate frame is shifted from what it was in the original pdb file that I read into Leap. It appears that the output from Leap positions the center of mass at (0,0,0). I would like this pdb file that includes the charges to have the same coordinates as in the original pdb file. Is there a way to do this in Leap?
David Bevan
David R. Bevan
Dept. of Biochemistry
201 Fralin Biotechnology Center
Virginia Tech
Blacksburg, VA 24061
Phone: (540) 231-5040
FAX: (540) 231-9070
Received on Wed Jul 12 2000 - 12:53:26 PDT
