Hallo,
currently I am doing a set of MD for protein under constant pressure (150 bar). However, the results shows that the pressure of MD system experiences some fluctuation, which look crazy somehow. Might anyone has an idea for this situation?
For example:
NSTEP = 469000 TIME(PS) = 1234.500 TEMP(K) = 291.72 PRESS = 26.8
NSTEP = 481000 TIME(PS) = 1240.500 TEMP(K) = 292.65 PRESS = -72.1
NSTEP = 565000 TIME(PS) = 1282.500 TEMP(K) = 292.34 PRESS = 187.3
etc.
Some words for my system: it is a protein dimer (around 3000 atoms). It is inside a box (TIP3PBOX) as length of 9.0. the MD has run for 6000ps with configured pressure of 150 bar.
Thanks and best regards, Yu Zhuang
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Received on Wed Jan 22 2014 - 01:00:02 PST
