[AMBER] Lone Pair

From: s. Bill <s_bill36.yahoo.co.uk>
Date: Thu, 25 Mar 2010 13:29:39 +0000 (GMT)

I have just few questions about lone pair.* How can I define it? Oxygen, for example, has two lone pair, but Xleap doesn't define it automatically.* Lone pair has a mass only, how they defined its mass equal to 3.00 in 99.dat? *  Why lone pair (EP) mass equals to 0.00 in 99EP.dat?* what is about its charge? when I calculate the charge of the molecule?* Do you know any tutorial about lone pair in AMber?* Do you have any recommendations on using lone pair in simulation?
Thanks in advance.S.Bill
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Received on Thu Mar 25 2010 - 07:00:02 PDT
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