[gmx-users] doing exact continuation

[Mark Abraham]

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