[gmx-users] doing exact continuation

Mark Abraham Mark.Abraham at anu.edu.au
Wed Nov 11 04:05:35 CET 2009

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 


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