Dear Graeme,
You can also type the following on a command line, optional commands are
given in square parentheses.
Victor
$warpbin/arp_warp
mode shakemodel allatoms
files ccp4 xyzin FILENAME.pdb xyzout FILENAME.pdb
symmetry SPACEGROUP
shakemodel [ bexclude B1 ] [ breset B1 B2 ] [ randomise X ] [ shift X
Y Z ]
end
On 17/08/2017 17:17, Graeme Winter wrote:
Dear All,
Is there a protocol out there to gently perturb atomic positions so that re-running
refinement can essentially put them back without bias from the original refinement? In
particular, if trying to perform the Karplus and Diederichs paired refinement protocol, I
do not want to run the lower resolution refinements with the "memory" of the
weak high resolution data present... and only have the refined structure to work from...
Am using refmac5, but any pdb randomizer would hit the spot
Many thanks Graeme
