AMBER Archive (2004)

Subject: Re: AMBER: gibbs termination

From: Bill Ross (ross_at_cgl.ucsf.edu)
Date: Wed Apr 14 2004 - 15:16:50 CDT

> Does this mean, it has no velocity info? I picked one specific frame
> from the produciton run (using VMD), how can I get the velocity info for
> this particular frame?

Like coordinates, velocities are the cumulative result of a
trajectory calculation. They are only saved in restrt files
(after the coordinates) by default.

If you want to be able to continue a trajectory from any frame
in a mdcrd file, you need to save the corresponding mdvel file,
pick the same frame from mdvel as from the mdcrd, and reformat/
combine the two to make a restrt file.

Bill
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