Amit Choubey wrote:
Hi everyone,
I want to do an exact continuation with saved configuration and
velocity. What are the options that i need to change in mdp file?
I know i have to make unconstrained_start = yes. Anything else?
The reason i am asking this is that it is kind of difficult to make sure
if i am doing the right thing by comparing two different trajectories.
This is because the trajectories are generally 'chaotic' and they
diverge even if there is a difference in the numbers due to the machine.
So i want to do the best from my part.
The details vary with GROMACS version and what you're actually trying to
do. See http://www.gromacs.org/Documentation/How-tos/Doing_Restarts and
http://www.gromacs.org/Documentation/How-tos/Extending_Simulations
Mark
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