[gmx-users] long simulation in batch

roli.singh at aol.com roli.singh at aol.com
Tue Mar 13 22:25:43 CET 2018

Dear all,

I am doing a simulation of protein of my interest. I could run the simulation following the lysozyme tutorial. I am using 2018 version for gromacs.
To start with, I ran the simulation for 1 ns. I want to run long simulation though want to make sure that each trajectory files has a manageable size. Thus, I would like to run simulation in 5 ns batches i.e.

md_1.trr : 0-5ns
md_2.trr: 5-10ns
md_3.trr: 10-15ns like wise.

I am wondering how to run simulation like this in a loop of 5ns.
Any help would be highly appreciated.


More information about the gromacs.org_gmx-users mailing list