[phenixbb] simulated annealing
nechols at lbl.gov
Sat Jun 19 10:38:53 PDT 2010
On Sat, Jun 19, 2010 at 9:32 AM, jp d <yoyoq at yahoo.com> wrote:
> yes that temp is huge. my original error takes several hours to
> get. so this test case is a much smaller pdb and mtz file.
> at normal temp the error doesn't happen. but at high temp
> it is the same behaviour as my large original data set.
That doesn't tell us anything - the error could be caused by any number of
problems with the coordinates, and unless you're using unrealistic high
temperatures for the original data set too, there is probably something else
wrong with it. In general you need to send us the original data, parameter
file, and log file if you want us to debug problems like this (please use
bugs at phenix-online.org or help at phenix-online.org for this, especially if
it's unpublished data). However, after reading Ralf's reply, I'm not sure
if there is anything we can do if the problem is specific to simulated
and at high temp it doesn't crash in 1.5 but does crash in 1.6
This is a problem with version 1.5, not 1.6 - it should certainly not
continue to run if the protein bonds have been exploded.
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