[gmx-users] Charge groups
ramezanpour.mohsen at gmail.com
Tue Feb 1 13:06:46 CET 2011
Suppose I determined partial charges on atoms of my molecules.
How can I make charge groups of them?
For example I have a drug of 50 atom(of course along with it's hidrogenes),
and all of my data for charges are as 1.3465728 (suppose they are accurate
and different to eachother)
Is it possible to make charge groups with zero net charge?
How?How can I learn these?
Is there any server to do this for me?
Thanks in advance for your guide.
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