[CP2K:7380] Re: Velocity DCD file broken

Krack Matthias (PSI) matthia... at psi.ch
Thu Jan 28 10:01:18 CET 2016


Hi Norman,

right, the problem is the magic string. After I overwrote the VEL string with CORD in a hex editor, VMD imported the vel file without error message. This magic string could easily be changed to CORD also for velocity files. In this case the CP2K velocities dumped in atomic units could be imported to VMD, but they are considered as coordinates. Just out of curiosity what do you expect to be displayed by VMD then? What would be the benefit?

Best regards,

Matthias

From: cp... at googlegroups.com [mailto:cp... at googlegroups.com] On Behalf Of NORMAN GEIST
Sent: Donnerstag, 28. Januar 2016 09:20
To: cp2k
Subject: [CP2K:7380] Re: Velocity DCD file broken

...just added some debug outputs to my DCD reader and noticed that velocity dcd files made by cp2k contain "VEL" instead of "CORD" as the magic string.

IMHO, as the whole world don't differ coordinate and velocity DCDs, this should be fixed ;)
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