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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Apr 10 2014 - 10:00:02 PDT
