CCL: MM/MD program for Windows PC

Hi Joe,

Some of the interactive modules/tools may be interesting to check out. These have a graphical user interface (GUI) where users can select computational parameters. The calculation is then run on a backend cluster at Nanohub, and the results are brought back into the GUI and displayed to the user. Everything is done through a web browser with no need to install software, and it runs in real time. The user does not need to supply any computational resources, because the Nanohub cluster runs the simulation. It is free to use. They have a lot of different kinds of modules/tools that relate to various aspects of nanochemistry.


Thomas Manz, PhD

Associate Professor" target="_blank">

New Mexico State University

Department of Chemical & Materials Engineering

On Thu, Jun 10, 2021 at 2:40 PM Joseph Leonard jleonard42!A! <> wrote:
You might want to look at the educational offerings from Wavefunction (  They also wrote experimental books as I recall.

Joe Leonard 

On Thu, Jun 10, 2021 at 2:04 PM Anatoli Korkin korkin.^ <owner-chemistry^> wrote:
I need something which students and teachers with no professional chemistry background could use as demo lessons of "virtual chemistry". Like a virtual lab. The best analogy is chemistry demonstration in the class by mixing some liquids with a visual result: color change, gas or sediment, etc. In this case the visual effects would be conformation changes or formation of a molecular cluster (temperature down) or cluster evaporation (temperature up). There are plenty movies on youtube of any level of complexity but they would not provide a hands-on experience and ability to change some parameters to get feeling of doing a "chemistry experiment".

Best regards,
Anatoli Korkin
Adjunct Professor
School of Molecular Sciences
Arizona State University
President of Nano and Giga Solutions Inc.

On Wed, Jun 9, 2021 at 7:48 PM Elaine Meng meng{=} <> wrote:

Sent to CCL by: Elaine Meng [meng-$]
If this is for noncommercial use, you could take a look at the Sophia plugin to UCSF Chimera; both are free downloads for noncommercial purposes:

However, Sophia may be intended more to teach principles of MD using simple systems, than to teach chemistry per se.  Also developed mainly for Mac although documentation says most features also work on Windows, and while it may be easy for you to install, not necessarily so for students.

Elaine C. Meng, Ph.D.                       
UCSF Chimera(X) team
Department of Pharmaceutical Chemistry
University of California, San Francisco

> On Jun 9, 2021, at 7:05 AM, Anatoli Korkin <owner-chemistry~!> wrote:
> Sent to CCL by: "Anatoli  Korkin" [korkin^]
> I am looking for a free MM/MD program easy to install and operate in Windows PC
> environment to design some chemistry lessons for high school students, e.g.
> conformational changes and condensation/evaporation with temperature change.
> Even better if someone, who is expert in MM/MD, would be interested to join the
> project and develop some video lessons. See examples on my youtube channel
> "Atomic Scale Design for Newbies":
> Thank you for your advice and consideration!
> Sincerely,
> Anatoli Korkin

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