Rajesh Kondabala

3 Questions 4 Answers 0 Followers

Questions related from Rajesh Kondabala

What does high negative average pressure values in molecular dynamics simulations referee?

Hi everyone, I have a doubt regarding the high negative average pressure values in MD. The prepared system was minimized (NVT ensemble) with 10ns using DESMOND software. While doing Simulation...

14 February 2022 7,008 5 View

Why is the ensemble NVT method run at 10 K first and then 300 K?

I would like to know why the system is equilibrated at 10 K with NVT and followed with 300 K with the NPT method while performing MD simulations. Please, provide available references.

11 February 2022 9,631 3 View

Why do I get high negative pressure values at the NVT ensemble step with 10 ns at 10 K temperature?

Why do I get high negative pressure values at the NVT ensemble step with 10 ns at 10 K temperature, and the pressure increases to single-digit positive pressure values at the NPT ensemble step...

11 February 2022 900 1 View