[AMBER] Problem on generating topology file of lithium based electrolyte using GAFF

From: Debashis Kundu <Debashis.Kundu.drexel.edu>
Date: Wed, 8 Oct 2014 19:56:47 -0400

Hello Amber users,

My name is Debashis. I am new to Amber community and this is my first post.
I am trying NPT and NVT simulation of Li-TFSI compound (C2 F6 N O4 S2 .
Li). I am using GAFF and trying to generate prmtop file by Antechamber
package. For electrolytes, cations and anions are separately optimized and
later inserted into simulation box. I did it for TFSI anion but this method
fails for Li cation since Li is not parametrized by GAFF.

Please suggest me how to generate prmtop file for Li-TFSI and what force
field will be suitable for that? I am using NAMD package to run the
simulations and generate topology files by Antechamber.

*Thanks and Regards*
Debashis Kundu
PhD student
Drexel University
Dept. of Chemical & Biological Engg.
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Received on Wed Oct 08 2014 - 17:00:02 PDT
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