Susantha K Ganegamage

3 Questions 3 Answers 0 Followers

Questions related from Susantha K Ganegamage

How do I add partial charges to a molecule using Gaussian without minimization energy?

I have done docking a ligand molecule with a receptor. After the docking, I separated the ligand from the receptor. Now I need to add partial charges to the ligand without minimizing its energy.

18 September 2020 3,408 1 View

What should I do If my ligand penalty values are higher than 50?

I prepared ligand forcefields with CGenFF server according to the method described by http://www.mdtutorials.com/gmx/complex/02_topology.html . But my ligand penalty values are (param penalty=...

29 June 2020 2,106 0 View

AutoDock Running Error?

I have tried to run Autodock by following youtube video ( https://www.youtube.com/watch?v=llaVCIfH0sA ) but when I run AutoDock the error message comes. I have pasted the error message below...

25 February 2020 8,554 8 View