Hi,
I don't think that is a good idea.
I put the following advise in grompp
"Since atoms only see each other when the centers of geometry of the charge
groups they belong to are within the cut-off distance, too large charge groups
can lead to serious cut-off artifacts.\n"
"For efficiency and accuracy, charge group should consist of a few
atoms.\n"
"For all-atom force fields use: CH3, CH2, CH, NH2, NH, OH, CO2, CO,
etc.",'
We should also put this somewhere in the manual.
Berk
From: [email protected]
To: [email protected]
Date: Thu, 25 Jun 2009 15:28:08 +0800
Subject: [gmx-users] Can N(CH2)3 be set a charge group?
Dear gmx users,
Can N(CH2)3 be set a charge group? Is it too large to set? Any reply would be
thanked very much.
Sincerely
Chaofu Wu
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