Dear All,
I want to do a geometric optimization in order to find the new xyz cordinates of my molecule and after that evaluate the partial charges of my molecule before using gaff or leaprc.ff03ua in xleap . Is št necessary to do all these operations when using gaff or leaprc.ff03ua ? or I should just load gaff or leaprc.ff03ua and then pdb file of my molecule for my n-alkanes simulations ? Could you give me some information about that?
Thanks in advance
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Received on Fri Dec 05 2008 - 16:01:07 PST
