Narendra Kumar

3 Questions 3 Answers 0 Followers

Questions related from Narendra Kumar

How much storage will be required roughly for a QMMM simulation?

I need to have some rough idea about how much storage I will be needing for my QMMM simulations which I will be starting soon. Suppose my system contains about 60000 atoms, out of which about 200...

26 April 2016 4,332 2 View

When the NVT ensemble is used after equilibration, should the pressure match the specified value?

I used the NVT ensemble and specified 1 bar of pressure. However, after 50ns of simulation it shows the pressure in the range of 100-200 bars. I am now wondering whether this is ok or whether I...

18 July 2013 1,420 13 View

How to replace some amino acids of a protein with the other ones? Which software will be good for that?

I tried in Spdbv and VMD, but could not find.

07 January 2013 917 42 View