OZGE ENGIN wrote:
Hi all,
I am performing an 80-ns simulation. During the optimization of the parameters that were used in this run, I had performed some small test simulations, and used short frequency values to write the velocities. Unfortunately, I did not change this value into a bigger one before starting the main (longer) simulation. Consequently, I want to change the time step and use tpbconv to restart.
Is there any way to do that?
not with tpbconv, but with grompp -t -e -s -o you can do the same (with
a new mdp file where you have to turn on unconstrained_start and to turn
off gen_vel).
Thanks in advance...
Ozge Engin
=================================
Computational Science & Engineering
Koc University
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