AMBER Archive (2008)

Subject: AMBER: question - gaff and leaprc.ff03ua

From: oguz gurbulak (
Date: Wed Nov 19 2008 - 07:56:17 CST

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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