GROMACS version: 2020.1
GROMACS modification: No
Dear GROMACS Developers,
I, Ms. Kankana Bhattacharjee, first year Ph. D. student at Ashoka University, Sonipat, Haryana, working in the area of Multiscale Simulation approaches viz. Quantum Mechanics, Molecular Dynamics Simulation. I am now working as an intern at IIT Jodhpur, under the supervision of Dr. Santosh Mogurampelly, Assistant Professor of Physics Department. Here, I am using GROMACS software suite to perform MD simulation.
I would like to know, how tau_t, tau_p values in nvt.mdp / npt.mdp files can influence the output of the simulation ? I mean how can user define the values for an arbitrary system ? As for e.g: for lysozyme tutorial, for NVT equilibration, tau_t=0.1 ps was used, in NPT tau_t=0.1, tau_p=2 ps were used. How can one choose the tau_t, tau_p values ?
Regards
Kankana Bhattacharjee
Ph. D. Scholar
Department of Chemistry
Ashoka University
Sonipat, Haryana