[gmx-users] Doubts regarding gen-seed, ld-seed and .cpt file.

[Maity, Sayan]

Dear All,


I have a doubt regarding the ld-seed no and .cpt file. If you repeat a simulation with the same .cpt file but different ld-seed no, my guess I should get the same trajectory running in the serial node (1node+1core ), as because of all the velocities are stored in the .cpt file. I did this test but the trajectories are different unless I fixed the ld-seed no. So, my point is what is the significance of using .cpt file when you are doing a production run from an equilibration as velocity is already there in the .gro file....?? and why ld-seed no is controlling the dynamics not the gen-seed....? I checked that for nvt I need to specify both gen-seed and ld-seed in order to reproduce the trajectory, but from npt, I only need the ld-seed to reproduce the trajectory. Could you please clarify my doubts...??


Thanks.


Regards,

Sayan

--

Sayan Maity

Workgroup of Prof. Dr. Ulrich Kleinekathöfer

Ph.D. Student/Research Associate

Jacobs University Bremen gGmbH, Germany


https://www.jacobs-university.de/directory/maity