Do production run for one specific system in two different pressures

User discussions
1

GROMACS version: 2019
GROMACS modification: Yes/No
Hi

I used gromacs 2019 to simulate my system in different thermodynamic conditions. I want to know if I can run a simulation in 1 bar for 150 ns and then, in order not to do the whole simulation from the ground up, do an additional NPT to increase pressure up to 300 bar and finally do another production run for maybe 5 ns.

Is it correct? or I should do the whole simulation from the first step?

2

Yes, you can. All you need to do is extract the final (last tilmestep) gro file from the first 1bar_150ns simulation. Use this gro file to create a new tpr file using the new thermo conditions.

3

Thanks for your reply

So,

  1. I take the last bro file
  2. Do the NPT to attain 300 bar for pressure
  3. finally do Production run for 5 ns

Are you confirm?

Thanks in advance

4

Yes, @Teslim is right. What he is suggesting is correct. Once your MD run at 1 bar is completed (150ns), you can use the final frame (.gro file) from the previous run and change the pressure to 300 bar and run your new NPT MD run for the next 5ns. That’s it!

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