[gmx-users] getting velocities without re-running
muta.mestri at gmail.com
Thu Dec 29 12:35:36 CET 2005
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
Graduate Research Assistant,
Old Dominion University, "VIRGINIA".
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