AMBER Archive (2002)

Subject: Net Charge is Different In The Sander Output!!

From: Sarangan Ravichandran (sravi_at_ncifcrf.gov)
Date: Tue Jul 09 2002 - 20:19:00 CDT

Hi All:

I am running sander in AMBER7.
When I look at my output file,
I see the net charge reported as 0.5.
Actually, the net charge in my system
is +1.0.

2 lines from output file
-------------------------

Sum of charges from parm topology file =0.49999996
Assuming uniform neutralizing plasma

 
I also verified my netcharge in xleap.

2 line output from xleap:
-------------------------

Unit Editor: Total unperturbed charge: 1.00
Unit Editor: Total perturbed charge: 1.00

Can someone explain why the net charge is
different between sander and leap?

Thanks

Ravi