Is it necessary to neutralize the system with NAMD program?

From: yxiong_at_mail.ccnu.edu.cn
Date: Sun Mar 14 2004 - 02:56:41 CST

Dear sir,
 I have doing MD at a charged system with PME method and Periodic Boundary
Conditions.
 I see the information as following in CCL mailing list:
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When you use periodic boundary conditions, you are effectively
simulating an infinite system. With a non-zero total charge, you then
get an infinite total charge and an infinite potential energy. Such a
system would not be stable under real-life conditions (i.e. without the
artifact of periodic boundary conditions). In fact, if you simulate
such a system at constant pressure, i.e. with a variable box size, you
will see the volume go up systematically.
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I want to get the geometry of system. Is it necessary to neutralize the
system with NAMD program? If yes, how can I neutralize the system easily?

Thank you for your advice!

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