Lakshmanji Verma

3 Questions 5 Answers 0 Followers

Questions related from Lakshmanji Verma

Why partial charge on chlorine atom from GAFF is +ve?

I am looking for an Amber based force field for chloroform as solvent to use with Gromacs. I adopted GAFF ff from http://virtualchemistry.org. The partial charge on chlorine and carbon which are...

22 August 2019 9,258 3 View

DNA-Protein complex simulation with GROMACS using Charmm36 Force field.

I have simulated a DNA-Protein Complex structure with 150mM NACL salt concentration for 100 nanoseconds. The simulation is completed with not much problem, but while visual analysis in VMD of the...

29 May 2017 5,101 9 View

How to incorporate NMR Chemical Shift data as restraint in MD for protein-ligand complex?

I am more interested in learning the process of doing it and not just outcome.

21 February 2017 5,636 2 View