Anurag Jhaver

4 Questions 5 Answers 0 Followers

Questions related from Anurag Jhaver

System blowing up in a GROMACS Polyethylene melt simulation, any ideas?

I am trying to make a polymer melt of Polyethylene at 150+ deg. C. (No solvent in the system) FF: OPLS-AA (Topology created using pdb2gmx) Important Parameters for EM: integrator = steep emtol =...

11 November 2015 10,116 5 View

How can I find volume fraction of a residue in Gromacs?

Is there a built in command which helps to find the total volume occupied by a a residue or its volume fraction in GROMACS? If not, how to approach the problem? I am not interested in finding the...

10 October 2015 3,866 2 View

Does GROMACS upto update topology files after manual editing of atom types?

Hello, I am using g_x2top command to generate my topology file for PE-b-PEO system.However, my H bonds of PEO are being assigned the incorrect opls number (should be assigned opls_185, but are...

09 September 2015 5,594 0 View

How can one apply a Periodic Boundary conditions in GULP, Materials studio?

Script file/ Software use.

01 January 2015 1,660 0 View