[AMBER] tleap box neutralization

From: Sergio Decherchi <Sergio.Decherchi.iit.it>
Date: Mon, 2 Mar 2015 09:13:58 +0000

Dear Amber Users,
I found that teLeap is not able to correctly neutralize the simulation box
by counterions if the charge is in absolute value less than the nearest integer. That is
1.001 is correctly neutralized and 0.998 is not correctly neutralized.
As I see from the mailing list this is a well known issue.
I also found that using lipids14 parameters (PA PC OL) this problem can arise (protein+memb
Which is the source file (teLeap) that decides the number of counterions based
on the total charge?
Sergio Decherchi
AMBER mailing list
Received on Mon Mar 02 2015 - 01:30:02 PST
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