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Re: [ccp4bb]: ramdom displacement of atoms
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> I browsed through the CCP4 collection in hope of finding a program that
> could take a set of coordinates, and apply small random displacement of
> these coordinates (very much like an MD simulation), but couldn't find
In ccp4 version.4.0 , arp_warp can do that.
just run with xyzin , xyzout and then:
MODE shakemodel light/allatoms
(light is usefull to leave heavy atoms where they were ...)
SHAKEMODEL [ BEXCL n1 ] [ BRESET n1 n2 ] [ RANDOMISE x ] [ SHIFT x y z ]
END (must be the last keyword)
As you see you can use the same MODE to exclude atoms with B factors higher
and reset B factors between BRESET values.
Pretty much what you can also do in MOLEMAN ...