Divya Bharathi

5 Questions 2 Answers 0 Followers

Questions related from Divya Bharathi

Gromacs hybrid pair style usage?

I want to use two pair potentials acting on one atom type. In lammps it can be done using pair_style hybrid. Is their anyway to use the same in gromacs as well. I tried some options using charge...

04 April 2018 5,803 0 View

THF+ water liquid simulations using Trappe force field and SPC/E?

I want to simulate water and THF in various compositions to see the phase diagram. I started simulating the system by considering water - SPC/E model and THF - TraPPE-UA model using gromacs...

03 March 2018 9,331 0 View

THF+ water liquid simulations using Trappe force field and SPC/E?

I want to simulate water and THF in various compositions to see the phase diagram. I started simulating the system by considering water - SPC/E model and THF - TraPPE-UA model using gromacs...

03 March 2018 3,883 0 View

I want to use OPLS/UA force field for methyl cyclohexane?

I want to use OPLS/UA force field for methyl cyclohexane in gromcas. Can anyone tell me how to get itp file for it? I tried with acpype but it is giving only AA itp file. I have also tried with...

11 November 2017 2,551 3 View

Interaction energy between two group of atoms in a molecule through DFT calculation?

Dear Experts, I have a system with 120 atoms in it. I want to calculate the interaction energy between two groups of atoms. Each group consists of 6 atoms. Is there any way to...

09 September 2017 6,356 0 View