Kankana Bhattacharjee

3 Questions 1 Answers 0 Followers

Questions related from Kankana Bhattacharjee

How to get the accurate Auto-correlation function of free energy change of binding of the protein-ligand complex ?

Hello, I have performed MM-PBSA calculation of a protein-ligand complex. I utilised approx 750 frames (out of a total of 15000 frames) to compute the free enrgy change of binding. Then, I used a...

05 October 2023 235 2 View

How to get the itp file of Coarse Grained model using Votca tool ?

I am doing the CG mapping of propane using votca (which is given in tutorial section of votca). At first I created the topol.tpr file and the command line is: gmx grompp -f grompp.mdp -c conf.gro...

26 May 2023 370 0 View

How to visualize MARTINI Coarse Grained protein beads using VMD tool ?

I have generated MARTINI coarse grained protein beads from atomistic protein PDB ID using martinize.py (version 2.6) code provided in the MARTINI website. Now, I would like to visualize CG beads...

06 May 2023 1,830 0 View