Hindered rotor calculation from TAMkin

[Kuzanthaivelan Saravanan]

Hi to all,

I need to calculate the hindered rotor potential from TAMkin sofware. I am completely new to this. Does this software works in windows? Can anyone help in this regard?

[Mark Fuller]

A platform-independent installation with conda should be possible or the Linux subsystem in Windows should work

Miniconda, Python 3.7 https://docs.conda.io/en/latest/miniconda.html)

Guide to conda here: https://docs.conda.io/projects/conda/en/latest/user-guide/getting-started.html

Following the guide, you will need to launch a terminal and create an environment in conda ("snowflakes" in the tutorial - call it whatever you want)

You will need to activate the environment and then install tamkin (https://molmod.github.io/tamkin/tutorial/install.html) into it with:

conda install -c molmod tamkin nose

Have you read the documentation at https://molmod.github.io/tamkin/index.html ?

Tamkin can use a geometry scan to incorporate a hindered rotor into the partition function, but you need to generate that scan external to TAMkin (e.g. with Gaussian)