[gmx-users] Neutral simulation box
deepsri at tonka.bu.edu
Wed Nov 26 21:33:00 CET 2003
I am running a simulation on protein. I have
the following questions.
1. Should I be neutralizing the simulation box if I use the PME for
calculating long range electrostatics.
2. IF I do will the mobility of the charged side chains be affected by the
counter ions added.
3. IF yes for my second question, how do I overcome this problem.
Thanks in advance.
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