Hi,
I want to use PMEMD and GB to simulate a protein, with flag igb=2.
Should I set ntb=0? On the manual it says "no periodicity is applied
and PME is off. But I want to use PME+GB to do the simulation.
Another question is, do I need to add counter ions to the system? When
I add counter ions, say two Na+, they just go away and cause restart
file crash.
Thanks for any advise!
Howard
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Received on Sun Sep 10 2006 - 06:07:05 PDT
