Mohd Moid Khan

2 Questions 1 Answers 0 Followers

Questions related from Mohd Moid Khan

Potential energy of a single molecule after gromacs simulation?

Dear All, I have to compute the enthalpy and free energy of a water molecules inside a complex system. I computed entropy using 2PT method but i need energy(potential or total) of the molecule to...

13 October 2020 352 1 View

How can I get a parameter file to load in VMD (PSF/PRMTOP) from gromacs parameter file (*.tpr file)?

Dear All, How can I get a parameter file to load in VMD (PSF/PRMTOP) from gromacs run (*.tpr file). I have to compute the potential energy of few water (TIP4P-2005f) molecules. Though I calculated...

18 November 2019 4,216 1 View