Dwaipayan Chaudhuri

5 Questions 2 Answers 0 Followers

Questions related from Dwaipayan Chaudhuri

Can anyone provide me with the step by step commands to do computational electrophysiology in groamcs 2020?

I want to see the conductance of ions by computational electrophysiology. How can I do it in gromacs 2020

25 October 2021 2,727 2 View

How to increase gpu-util in ubuntu while running gromacs simulation?

I am doing gromacs simulation. The gpu-util is not going above 52% and in certain cases above 30% as well. How to increase this gpu-util? I am using gromacs 2020.4 and ubuntu 2020.04

07 September 2021 2,687 2 View

Can anyone give a script to run dft calculations for qm/mm studies in gromacs?

I am trying to do a dft calculation in gromacs but don't know the code. Can anyone provide me the detailed code of the same.

06 August 2021 7,032 0 View

Where to do qm calculation using dft reactivity analysis of proteins?

I have a protein-protein complex. How can I do homo, lumo and energy band gap analysis of one protein i.e the ligand in the binding site of another which is being considered as receptor

17 June 2021 9,181 1 View

MMPBSA calculation using simulation trajectory from gromacs 2020.4

I have run a simulation in gromacs 2020.4 and am unable to perform mmpbsa due to version mismatch in tpr file. Can I use Tpr file prepared in gromacs 5.1 along with .xtc file from gromacs...

01 January 1970 1,105 2 View