Govinda Rao Dabburu

3 Questions 1 Answers 0 Followers

Questions related from Govinda Rao Dabburu

Installation of g_mmpbsa for gromacs 2020.4 version?

I have done simulation of protein-ligand complex with gromacs version 2020.4. I need to do mmpbsa calculations. For that I try to install with gromacs 5.0 and 5.1 versions but nothing worked. What...

30 December 2021 9,423 2 View

How to remove the error cannot allocate memory after installing g_mmpbsa?

I have done simulation of protein-ligand complexes with gromacs version 2020.4. For mmpbsa calculations i installed g_mmpbsa with gromacs version 5.1.4 and I recreated tpr file with gromacs...

30 December 2021 9,875 0 View

Is it always necessary to have lower RMSD for the protein-ligand complex of hit compound than the reference compound?

I'm getting RMSD of 0.29nm for reference protein-ligand complex, and for top scored protein-ligand complex 0.30nm. Is it always necessary to have the lower RMSD for top scored complexes compared...

22 December 2021 5,837 3 View