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
>
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