Thank you !
On Thu, Apr 10, 2014 at 12:34 PM, David A Case <case.biomaps.rutgers.edu>wrote:
> On Thu, Apr 10, 2014, Lara rajam wrote:
> >
> > 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
>
> Use a text editor and manually tweak the charges in the
> mol2 file (or whatever output file format you chose.)
>
> OR
>
> Ignore the problem.
>
> ...dac
>
>
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Received on Thu Apr 10 2014 - 11:30:03 PDT
