Avogadro is an excellent and
free software for modeling small molecules. It includes several molecular
mechanics force fields, and also has interfaces for Gaussian, NWChem, and GAMESS
for quantum mechanical calculations as well. I have not used it for molecular
dynamics, but there is an interface to LAMPPS that might be worth investigating
as well.
Avogadro can be
downloaded for Windows, Mac and Linux here:
Derek J. Cashman, Ph.D. derek.cashman-.-gmail.com"A drug is any substance
which, when injected into a rat, produces a publishable, scientific
paper.”
On Wed, Jun 9,
2021 at 9:06 AM Anatoli Korkin korkin-x-nanoandgiga.com < owner-chemistry%ccl.net> wrote:
Sent to CCL by: "Anatoli Korkin" [korkin^nanoandgiga.com]
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":
https://www.youtube.com/channel/UCQZL1UyyBo7HuN-FA286YWA
Thank you for your advice and consideration!
Sincerely,
Anatoli Korkin
|