[gmx-users] NVT-Eq ---> NVT-MD

Alexander Alexander alexanderwien2k at gmail.com
Mon Feb 15 18:10:10 CET 2016

Dear Gromacs user,

I have an elementary question which I would be thankful if one could
comment on it;

I want to do a NVT-MD simulation as a production calculation of my MD
simulation for 10 ns, and suppose that a NVT- Equilibration has been done
in advance for 0.5 ns. The normal differences between their .mdp files are
coming below and the rest of their .mdp files are fully identical;

NVT-Eq (Equilibration)
nsteps  =  500000    ; 0.5 ns

;Generate velocity
gen_vel = yes
gen_temp = 298.15
gen_seed = -1

NVT-MD (Production)
nsteps = 10000000    ; 10 ns
continuation  = yes    ;continuing from NVT-Eq

;Generate velocity
gen_vel = no

Since they have identical .mdp parameters, then, my question is that:

if it is possible to do just one NVT-MD simulation (a bit longer (10 +
0.5)ns ) instead of two sequence NVT-Eq and NVT-MD simulations?

Best regards,

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