Re: Script for Terachem QMMM

From: Haohao Fu (fhh2626_at_gmail.com)
Date: Thu Dec 14 2017 - 07:13:47 CST

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Hi,

Here is a NAMD-Grimme's xtb interface I recently wrote. Its workflow
(run_qmmm) is:
read xxx.input generated by NAMD (read_namdinput) -- output the input of
xtb program (write_xtbinput) --- run xtb --- read output files generated by
xtb (read_xtboutput) --- write xxx.result that can be read by NAMD
(write_namdoutput)

you may simply change write_xtbinput and read_xtboutput function to adapt
Terachem if you want to use this script. Hope it can help you.

Best,
Haohao

2017-12-14 17:29 GMT+08:00 Chris Butch <chrisbutch_at_gmail.com>:

> 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
>

• application/octet-stream attachment: namd_xtb.py

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