Shravan B. Rathod

4 Questions 5 Answers 0 Followers

Questions related from Shravan B. Rathod

Binding Energy calculation

Hello everyone, I want to calculate Binding energy of Benzene dimer by keeping it fix at various distances. How can do that?

01 January 1970 6,388 0 View

Calculation of Binding Energy and Interaction Energy

Hello everyone, My first question is, are Binding and Interaction energies same? second question is, How can I calculate Binding energies of Benzene dimer by keeping monomers' distances fix?

01 January 1970 6,510 2 View

NMR Chemical Shift by ORCA

Hello everybody, I am getting output from ORCA program for NMR chemical shifts in the form of Anisotropic and Isotropic shielding in ppm units for both reference and standard(TMS). So, how can I...

01 January 1970 6,431 5 View

While running QwikMD I got error which is attached in the attachment. Could anyone help me to resolve this issue?

MD simulation: Protein transport through a membrane by bacteriorhodopsin Total atoms: 671413 System: Intel Xeon E5-1650 v3@ 3.50 GHz NVIDIA Quadro K2200 16 GB RAM 256 GB SSD

01 January 1970 1,734 0 View