Alireza Sadeghifar

3 Questions 3 Answers 0 Followers

Questions related from Alireza Sadeghifar

Surface Tension_ Molecular Dynamics?

Hi Everyone, I'm trying to calculate the surface tension tail correction in Molecular Dynamics. Is there a method to integrate the equation suggested by Chapela et. al (Computer simulation of a...

06 April 2023 3,586 0 View

How to obtain/visualize the orbitals in ONIOM calculations (QM/MM) using DFT methods?

Hello everyone, I am doing a single point calculation on my system using ONIOM (QM/MM). The checkpoint file (and also formatted chk), which is generated from this calculation does not show any of...

01 October 2017 9,882 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...

21 April 2017 5,068 22 View