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