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
Received on Tue Jul 09 2002 - 18:19:00 PDT
