On Wed, Dec 18, 2002, Kristina Furse wrote:
>
> Had a question about the calculation of atomic fluctuation in ptraj. I
> wanted to compare the Bfactors for the CA's of my protein in 50ps subsets of
> a 300ps trajectory to each other and to Bfactors calculated for the whole
> traj, as one indication that the system is equilibrating. When I did this,
> the resulting Bfactors for the enitire 300ps run were larger than the
> average of the 6 subsets. Does this sound right? Can the whole thing be more
> than the avererage of its parts? Would this possibly reflect some kind of
> net movement?
This is indeed to be expected, and reflects both the fact that it takes a
finite time for fluctuations to "build up", and (in most cases) the fact that
there can be a slow overall "drift" in the mean structure. Especially for so
short a simulation, what you report is not unexpected. (Without knowing the
actual numbers, or how much bigger they are for 300 ps than for 50 ps, I can't
say much more.)
..good luck...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 - 09:28:43 PST
