AMBER Archive (2004)

Subject: AMBER: The charge given by xleap from amber 5

From: Ben Cossins (bcc_at_soton.ac.uk)
Date: Fri Feb 20 2004 - 06:25:55 CST

Dear Amber users,
   I am using xleap5 for various reasons. I have a problem. I have loaded up
two molecules a ligand and enzyme. When I ask for the charge of each these
molecules separetely using the charge command the enzyme is -4.00 and the
ligand is 0.00. However, when I use the check command on these two molecules
combined (combine commmand) it tells me my molecule has a charge of
-3.999600.

Is this a bug?

Thanks

Ben Cossins
Southampton University
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