Specifying time length of protein simulation

[cjbraz]

GROMACS version: 2023.2
GROMACS modification: Yes (GMX_OPENMP_MAX_THREADS = 128)
Here post your question

Hello, the below linked post is a little older version than my version of GROMACS but I would like to get an answer to this post’s question. Running the linked production script only outputs one nanosecond of simulation. How can I modify the script to run a simulation of 50ns, for example? Thank you!

Mpirun for mdrun

Hello i am a beginner in Gromacs. I am using MPI Program. I want to run last production command of md simulation mpirun -np $NUM_CPU gmx mdrun -ntomp 1 set init = step3_input set mini_prefix = step4.0_minimization set equi_prefix = step4.1_equilibration set prod_prefix = step5_production set prod_step = step5 Minimization In the case that there is a problem during minimization using a single precision of GROMACS, please try to use a double precision of GROMACS only for the minimizat…

[MagnusL]

The number of steps is specified in the mdp input files, by changing the nsteps option. Then you will need to generate a new tpr file with the gmx grompp command.