Mohd Shahbaaz

3 Questions 8 Answers 0 Followers

Questions related from Mohd Shahbaaz

How can I do DFT calculations of multi walled carbon nanotubes by using gaussian?

Whille doing the DFT calculations of MWNT I am getting the following error Small interatomic distances encountered: 13 9 1.74D-01 Atoms too close. Error termination via Lnk1e in...

10 October 2015 7,566 6 View

Few questions regarding MD simulation using GROMACS?

I am doing Md simulations using GROMACS. Can any body answer few questions. 1) what is implicit and explicit solvent? 2) Why explicit is preferred over the implicit solvent in the case of protein...

10 October 2014 3,891 0 View

Can anyone tell me how I can find out how much Na and CL ions are needed to neutralize the system in Gromacs?

I am working with Gromacs. Can anybody tell me how to find out the number of NA and Cl ions that are needed to neutralize the system using Genuine command?

10 October 2014 7,013 2 View