You cannot extract velocities from coordinate files.
If you have velocities and coordinates, you might consider clubbing them
to generate a restart file. The difference would be error at a certain
decimal level, and trajectory, apparently, should (and will) be different.
But, presumably, not the equilibrium properties.
Hope this helps.
Best wishes,
-Sanjeev
On Wed, 2 Oct 2002, Michal Otyepka wrote:
Dear AMBERs,
I wonder if is it possible to gain velocities from CRD files? I have 1000
ps long trajectory but i would like to restart (irest=1, ntx=7) the system
(to generate longer trajectory), unfortunately, I lost the last file with
coordinates and velocities. Restart of the system with velocities
generation does not work properly because the behavior of the
system is different.
Please help me.
Many thanks in advance, Michal
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Received on Wed Oct 02 2002 - 00:44:57 PDT
