Dear all,
I am new user and I am trying to reproduce results obtained from AMBER package by using GROMACS. I am having difficulty in implementation of langevin thermostat in gromacs mdp file like what temperature coupling should we use for this purpose.
Could anyone tell me please how I can do this?
It would be helpful to know first what behavior you are trying to reproduce and what the settings are that you’re trying to use to do so.
i want to reproduce the results of water simulation. in the minimization step I have used the cg integrator , in case of nvt equilibiration I am using langevin thermostat so here i having difficulty in implementation of langevin thermostat in gromacs mdp file like what integrator and what temperature coupling should we use for this purpose
integrator = sd triggers Langevin dynamics, which is itself a thermostat. tcoupl is ignored and tau-t is interpreted as the inverse friction coefficient. See Molecular dynamics parameters (.mdp options) — GROMACS 2021.4 documentation
thank you
@jalemkul Does using the setting integrator = sd trigger Langevin dynamics when ‘pcoupl = Berendsen’ or ‘pcoupl = Parrinello-Rahman’ is also used?
Use of Langevin dynamics is not related to the pressure coupling method chosen.