Dear Amber
I would like to generate the parameter file for the organic molecule with (
C O S H ) using GAFF.
For this as suggested earlier , I used the antechamber (
http://ambermd.org/tutorials/basic/tutorial4b/) I am able to do it. But,
the molecule of my interest is having charge -4 , but when i generated the
files as per the steps of the tutorial , when i check for the charge of the
molecule in leap it is not giving an integer charge but it gave the charge
like -3.99996 , how to fix this charge problem
Thank you
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Received on Thu Apr 10 2014 - 07:00:03 PDT
