On Thu, Dec 19, 2002, hagop demirdjian wrote:
> Just checking this : does the file mdvel contains velocities at t or at
> t+dt/2 ?
>
> I am asking this because the source file runmd.f contains the following
> comment :
>
> c
> c Note: if the last printed energy from the previous trajectory was
> c at time "t", then the restrt file has velocities at time
> c t + 0.5dt, and coordinates at time t + dt
> c----------------------------------------------------------------------------
> c
>
> but the manual does not mention the time at which velocity is saved, so
> I considered it was t until today...
>
The mdcrd and mdvel files are created at the same point in the code as is the
restart file. Hence the velocities are always a half time-step *behind*
the coordinates, as the comment above indicates.
..hope this helps...dac
--
==================================================================
David A. Case | e-mail: case_at_scripps.edu
Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
The Scripps Research Institute | phone: +1-858-784-9768
10550 N. Torrey Pines Rd. | home page:
La Jolla CA 92037 USA | http://www.scripps.edu/case
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Received on Thu Dec 19 2002 - 09:24:33 PST
