Alireza Sadeghifar

2 Questions 5 Answers 0 Followers

Questions related from Alireza Sadeghifar

How to add counter-ions to a charged protein to neutralize it? (Gaussian)

Hello everyone, I have a protein system (complex with a substrate) with a total charge of -9 (the charge of the ligand is -5 and the protein is -4). I want to do some QM/MM calculations using PM6...

06 June 2017 8,168 4 View

Where and when is the rotation of the axis of quantization allowed? Is it system dependent or planet dependent (or something more complicated)?

We are working on a project including the rotation of the axis of quantization in molecular simulations. To put it simply, we have a system in which the H2 molecules in the gas phase are in...

04 April 2017 9,294 23 View