On Tue, Aug 06, 2002, Cozmuta wrote:
>
> Leap is warning me that the unperturbed charge of the unit 7 is not
> zero meaning that my structure bears a charge of +7. However if I load the
> same file in another program (InsightII) and use the amber ff, the total
> charge on the structure is zero. I tried to look into the code
> ($AMBERHOME/src/leap/src/leap/unit.c) but I could not figure out how this
> charge was obtained and which residues have the charge that does not
> compensate. I would appreciate any useful hints that would help me
> understand this.
>
You can check the charges yourself by using the "edit" option in xleap
(select what you want, and choose "edit selected atoms"). You can also
to use the -pqr option in ambpdb to print out the charges. This should help
you figure out what you have.
..good luck...dac
--
==================================================================
David A. Case | e-mail: case_at_scripps.edu
Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
The Scripps Research Institute | phone: +1-858-784-9768
10550 N. Torrey Pines Rd. | home page:
La Jolla CA 92037 USA | http://www.scripps.edu/case
==================================================================
Received on Wed Aug 07 2002 - 18:35:07 PDT
