-nc 1
2009-05-29
cgji
发件人： Workalemhu Berhanu
发送时间： 2009-05-29 10:15:07
收件人： amber.ambermd.org
抄送：
主题： [AMBER] How to take into account the charge in GAFF parameterization
Dear all
Hi
I have an organic molecule which has a charge of +1. I am new to amber
and I do not know where and how I could put the charge in the command
line below which is found in the TUTORIAL 4 –(Antechamber to Create
Leap Input Files ).
$AMBERHOME/exe/antechamber -i filename.pdb -fi pdb -o filename.mol2 -fo
mol2 -c bcc -s 2
I thank you very much for your help
With regards
Workalemahu
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Received on Fri May 29 2009 - 01:17:21 PDT
