Hybrid QM/MM in NAMD 2.12 with Gaussian

From: Stober, Spencer T (spencer.t.stober_at_exxonmobil.com)
Date: Tue Apr 18 2017 - 10:24:03 CDT


I cannot access the hyperlink to the NAMD QM/MM interface script for GAUSSIAN, although the NAMD website seems to indicate that it exists. Please see below.

In the website describing the new Hybrid QM/MM in NAMD 2.12:


In this paragraph:

"Two examples of python scripts can be found here (ORCA<http://www.ks.uiuc.edu/Research/qmmm/Scripts/runORCA.py> , GAUSSIAN<http://www.ks.uiuc.edu/Research/qmmm/Scripts/run_gaussian.py> ), with comments explaining the format in which NAMD will write data for the QC software, and the format in which NAMD expects to find the results. This script wraps ORCA (which is natively supported) and GAUSSIAN as examples and templates for the utilization of other software. We will soon make scripts available to other QC codes, including TeraChem, Q-Chem, CPMD, among others."

In the above, there are two hyperlinks one for the ORCA python script (http://www.ks.uiuc.edu/Research/qmmm/Scripts/runORCA.py), and one for an example using GAUSSIAN (http://www.ks.uiuc.edu/Research/qmmm/Scripts/run_gaussian.py). Unfortunately, the hyperlink leading to run_gaussian.py is not working.

Hopefully, one of you has this file or can address the broken link on the website. Thanks in advance.

Best regards, Spence

Spencer T. Stober, Ph.D.

Corporate Strategic Research
ExxonMobil Research and Engineering
1545 Route 22 East
Annandale, NJ 08801
(908) 335-2711

This archive was generated by hypermail 2.1.6 : Mon Dec 31 2018 - 23:20:13 CST