[gmx-users] initial velocities Langevin dynamics
Mark.Abraham at anu.edu.au
Wed Mar 11 12:09:17 CET 2009
Loris Moretti wrote:
> Dear Mark,
> Thanks for answering! My question arises because in the manual is also reported that gen_vel "is only meaningful with integrator md" (mdp options section: velocity generation)
Well it is much more effective to say that the first time. :-) Getting
someone's attention to donate their time to you is more likely if you
demonstrate that you've actively tried to find the answer. My reaction
to your first post a week (or so) ago was to wonder why you hadn't
looked in the manual. :-) This time, I actively pointed you at the
manual, but now I find I didn't need to spend that time. This sort of
thing can frustrate people who'd otherwise be happy to help. Do have a
look at the link at the bottom of this page
> and because I provide a .gro file with no velocities and I clearly specify in the .mdp not to generate velocity.
If there's no source of velocities, then probably zero gets used for
> Thus I am a bit confused about it!
I'm confused about the manual comment about only being meaningful with
the MD integrator, but we'll have to wait until someone who knows
something about LD can post!
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