[gmx-users] Can N(CH2)3 be set a charge group?

Berk Hess gmx3 at hotmail.com
Thu Jun 25 09:31:30 CEST 2009


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.


From: xiaowu759 at hotmail.com
To: gmx-users at gromacs.org
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.



Chaofu Wu

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