chris.ne...@utoronto.ca skrev 2010-10-15 16.58:
If I redo this, selecting only a single acceptor atom and 64 donor
atoms, with a large cutoff distance of 3 nm, v4.0.7 gives me 44
should have read 4 nm above. the point is that there really are 44
contacts, but v4.5.1 reports only 1.
contacts in one frame while v4.5.1 gives me only 1 contact. g_dist
confirms that there are 44 contacts within 4 nm (using both versions of
g_dist).
I recall streamlining some pbc-related things. Perhaps I need to revisit
that part of the code.
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Erik Marklund, PhD student
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: +46 18 471 4537 fax: +46 18 511 755
er...@xray.bmc.uu.se http://folding.bmc.uu.se/
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