I have a polymer chain of N=50. I equilibrate (NVT) the polymer for nsteps
= 50000 at T= 295K keeping only the N=1 positional restrained .
After finishing the equilibration run, the production run is to be started
lifting the positional restrain and applying a pull force on N=1 along
(A) Can I use the state.cpt file of the completed equilibration run to
start my production from the same velocities and positions ?
In this case, I have to modify .mdp file in two places for production run-
(1) to lift the positional restrain on N=1 , I need to remove "define =
(2) to apply the pull force on N=1 , pull= constant_force
pull_k1 = 5
(B) Is there a way to check that I am starting from the same velocities
and positions of the last equilibration frame ?
I am using GROMACS-4.5.5 (single precision).
Thank you in advance.
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