Suniba Shuaib

2 Questions 20 Answers 0 Followers

Questions related from Suniba Shuaib

Is there a way to calculate protein solvation energy calculations?

I have performed MD simulations of a protein using Gromacs 5.0. Now I want to compute the solvation/hydration energy of protein.Is there a suitable way to calculate deltaG? I have followed free...

01 January 1970 7,038 5 View

Error during calculation of angle: Gromacs query?

I want to calculate angle between C=O of a protein residue and Cl atom of my ligand. I tried to make index file by mentioning following groups: ri 4 & a C O

01 January 1970 7,392 3 View