Zhichao Zhang

2 Questions 2 Answers 0 Followers

Questions related from Zhichao Zhang

How do I get the frame with corresponding energy from trajectory after MD simulation?

I ran a gromacs MD simulation of the 5 resi peptide for 1ns, I want to pick up a low energy structure from the trajectory, how could I determine what is the energy for each of the structure in the...

27 August 2020 9,414 3 View

How to build a pdb structure and use in gromacs?

I designed a 12 residue peptide FP(G)9K with pymol and made it protonated and neutral. Then saved this molecule as a pdb. When I was running the pdb to gmx command in gromacs, I got an error...

22 June 2020 3,076 4 View