[gmx-users] getting velocities without re-running

David van der Spoel spoel at xray.bmc.uu.se
Thu Dec 29 13:09:40 CET 2005

Viswanadham Sridhara wrote:
> Hi everyone,
> I earlier posted an email about velacc function.
> I have obtained velocities every 100ps, while I extracted co-ordinates 
> every 1ps. Now after running the simulation, I feel that I need 
> velocities every pico second instead of 100ps. As a basic thing, Since I 
> extracted co-ordinates every 1ps, I can still get velocities at every 
> pico second too.(dr/dt = v).....
> I tried by creating a new run input file, and I tried to use this new 
> run input file (with changed mdp options to get velocities every pico 
> second) with the old trajectory file in the g_velacc function. Still the 
> program seems to think that velocities were extracted every 100 
> ps(ignoring the new run input file)..
> Any way to circumvent this problem or I have to re-run the simulation 
> again......
I'm sorry to confirm that you need to redo the simulation.
> Thanks,
> Viswam.
> -- 
> Viswanadham Sridhara,
> Graduate Research Assistant,
> Old Dominion University, "VIRGINIA".
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David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

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