<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman, new york, times, serif;font-size:12pt"><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;">Hi,<br><br>First, our simulation system in physical world are mostly neutralized instead of carrying charges. Second, there is requirement for PME for electrostatic calculations. Neutralization is a not a must in 3.3.1 Gromacs; a background charge will complement for the charges that system carries, but it is always good to put explicit ions. Besides neutralization of charge, it is also reminded to keep total charge at an integer or very close to an integer (due to floating number representation in computer). <br><br>A personal note to you: please use regular and scientific words for this mailing list. It is not easy to get to know what you are asking.<br><br>Regards,<br>Yang Ye<br><br><div style="font-family: times new roman,new
york,times,serif; font-size: 12pt;">----- Original Message ----<br>From: Elias santos <silvasantosster@gmail.com><br>To: gmx-users <gmx-users@gromacs.org><br>Sent: Tuesday, June 12, 2007 1:34:39 AM<br>Subject: [gmx-users] genion<br><br><div style="padding: 10px;">Hi!!</div>
<div style="padding: 10px;">I want know because we must neutralize the total load of the system (protein + water) into of the box with genion. </div>
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