Re: Script for Terachem QMMM

From: Marcelo C. R. Melo (melomcr_at_gmail.com)
Date: Thu Dec 14 2017 - 15:45:59 CST

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Hi Chris,
Thank you for reaching out. We do have a script for tera-chem, but some
oversight kept it from the webpage.
The webpage <http://www.ks.uiuc.edu/Research/qmmm/> has been updated with
the script to call tera-chem from NAMD's QM/MM internal interface.

if the link above did not work, use this:
http://www.ks.uiuc.edu/Research/qmmm/

Best,
Marcelo

---
Marcelo Cardoso dos Reis Melo
PhD Candidate
Luthey-Schulten Group
University of Illinois at Urbana-Champaign
crdsdsr2_at_illinois.edu
+1 (217) 244-5983
On 14 December 2017 at 03:29, Chris Butch <chrisbutch_at_gmail.com> wrote:
> Hello,
> Does anyone have a working prototype available for the Terachem QMMM
> script? I would be happy to help contribute to development, but prefer not
> to reinvent the wheel if there is something functional out there.
> Best
> Chris Butch, PhD
> Scientist
> Emory University
>

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