[gmx-users] doing exact continuation
kgp.amit at gmail.com
Wed Nov 11 02:43:42 CET 2009
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.
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