Adjusting dt instead of nsteps, how will this influence the results?

User discussions
1

GROMACS version: 2021
GROMACS modification: Yes/No

Hello everyone,

I am a beginner in using GROMACS for molecular dynamics. Right now I did the minimization and equilibration, so I’m at the production step right now. I want to produce more nanoseconds so I adjusted the number of steps in the step6_production file. My question is if I can also adjust the dt instead of the nsteps? Does anyone know how this will influence the results?

Thank you in advance!

2

Hello,

increasing dt is not advised – use the standard setting that your force field was derived for (typically 2 fs, i.e. 0.002 in Gromacs units). A higher dt means that the force integration will fail once the potentials are not sampled frequently enough.

Kind regards,
Petter