[gmx-users] shell again
lindahl at stanford.edu
Wed Oct 30 18:30:16 CET 2002
Dmitry Kovalsky wrote:
>Tracing back a problem with option -shell ( Vol 1 #412) in genbox programm
>I have found out that depending on the shell value I get different results.
>I have used tried 0.3. and 0.15 nm shell and got very quickly (1 ns) two
>distinct resulted conformations.
MD is a chaotic process, so when you have a different number of
particles or different velocities there will
always be minor differences in the trajectories the atoms undergo. For
every step, this will spread slightly,
so after a nanosecond or so it is quite reasonable that the two systems
have diverged completely in phasespace.
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