[gmx-users] small charge with PME

Itamar Kass ikass at cc.huji.ac.il
Mon Mar 1 12:14:01 CET 2004

    Dear all, I am using PME and understood that the net charge should 
be zero, So I enter two Na ions into the system.  My question is, when 
I run grompp I get in the output  the line "System has non-zero total 
charge: 1.213700e-05" means the system is not neutral.  Does this 
change something?  Do I need to change the Na charge in order to bring 
the system to be completely zero?

Computers are like airconditioners... They don't work well with Windows

| Itamar Kass
| The Alexander Silberman
| Institute of Life Sciences
| Department of Biological Chemistry
| The Hebrew University, Givat-Ram
| Jerusalem, 91904, Israel
| Tel: +972-(0)2-6585146
| Fax: +972-(0)2-6584329
| Email: ikass at cc.huji.ac.il
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