Hello,
I am trying to do a membrane+protein simulation using the Amber force
field. I have ionized with tleap, and the charge of my system was -22.95, so
Leap added 22 Na+ ions to neutralize:
addions solvated Na+ 0
22 Na+ ions required to neutralize.
When I use this force field in NAMD, I can see that the total charge is not
zero, as is logical.
Info: TOTAL CHARGE = -0.94832 e
So, some warnings appear:
Shoud I add 23 Na+ instead of the default Leap applies? In such way, the charge
won´t be exactly zero, either. Do you think will be there problems, too?
Thank you very much for your help,
Best wishes,
Rebeca García Fandiño
Parc Cientific of Barcelona
rebeca.mmb.pcb.ub.es
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Received on Sun Aug 10 2008 - 06:07:13 PDT
