Gaurav Sharma

4 Questions 7 Answers 0 Followers

Questions related from Gaurav Sharma

How to perform Protein MD simulation at air/water interface?

I am trying to perform protein MD simulation at the air/water interface. Every time I submit the mdrun it gives me LINCS WARNING. I have energy minimized the structure for 10,000 steps. My **.mdp...

01 January 2018 9,132 2 View

New curvilinear step not converged. RedCar failed in NewRed. Gaussian Error

I am trying to optimize a Dizinc enzyme by using Gaussian 09 but keep getting New curvilinear step not converged. RedCar failed in NewRed. Please help me with the problem. Thanks in advance

08 August 2015 10,393 7 View

What is the use of Hessian in computational chemistry?

Couldn't figure out the use of the Hessian matrix in computational chemistry.

12 December 2014 2,830 5 View

Can we detect the presence of drugs in a water system by using HPLC?

Can we detect the drugs present in the water system without GC/MS or LC/MS.

10 October 2013 8,675 9 View