Hello,
I have ran a energy minimization, followed by nvt, followed by md run. My md run mdp (ie., md.mdp) has
dt = 0.002, nsteps = 30000000 ; [0.002 * 30000000 = 60000 ps (60 ns)]
nstxout = 5000 ; save coordinates every 10.0 ps
nstvout = 5000 ; save velocities every 10.0 ps
nstenergy = 5000 ; save energies every 10.0 ps
nstlog= 5000 ; update log file every 10.0 ps
nstxout-compressed = 5000 ; save compressed coordinates every 10.0 ps
; nstxout-compressed replaces nstxtcout
This simulation i have ran for 60 ns.
Now i need extend the simulation for another 20ns, but with the change in md.mdp file as:-
dt = 0.001, and nsteps = 20000000
nstxout= 1000 ; save coordinates every 1.0 ps
nstvout= 1000 ; save velocities every 1.0 ps
nstenergy = 1000 ; save energies every 1.0 ps
nstlog = 1000 ; update log file every 1.0 ps
nstxout-compressed =1000; save compressed coordinates every 1.0 ps; ;nstxout-compressed replaces nstxtcout
ie., i want the dt time step of 0.001 and the outputs (nstxout,nstvout,etc.,) which can save the coordinates for every 1.0ps, for the 20ns md run.
And then i need to have a complete run of total 80ns [(60ns of the 1st mdrun of dt=0.002*30000000) + (20ns of the 2nd mdrun of dt=0.001*20000000)].
How can i do this..??
Thank you.
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