AMBER Archive (2002)

Subject: charges

From: Cozmuta (ioana_at_wag.caltech.edu)
Date: Tue Aug 06 2002 - 18:24:14 CDT

Hi Amber users,

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.

Thank you in advance,
Ioana