Muhammad Umar Khan Niazi

4 Questions 2 Answers 0 Followers

Questions related from Muhammad Umar Khan Niazi

Energy contributors will missing parameters: Torsion and inversion?

I am trying to model cement hydration in materials studio. I achieved convergence in geometery optimization however, this line appears. What does this mean? Will this effect dynamics results later on?

04 March 2025 3,823 0 View

Heating of system after geometry optimization?

I am try to simulate cement hydration using forcite module in material studio. As per my understanding, the system is at 0K after geometry optimization. The question is how to heat the system...

18 February 2025 3,846 2 View

XRD analysis is totally wrong after Dynmics Simulations?

I am using material studio to model hydration of cement molecule. I have added different unit cells of clinker and water molecules in Amorphous Cell Calculations. Performed Forcite Geometry...

10 December 2024 7,528 1 View

I want to run 30 years molecular dynamics simulation on cement particle with day and night temp variations. How to do it?

I want to run long term temperature cycles e.g. 30 years day and night temp variation cycles, in molecular dynamics. How can I do it? If someone can refer research articles in this regard, it...

04 September 2023 7,991 4 View