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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
> anything.

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 ...)

 Required keywords:
 SYMM         spacegroup
 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
than BEXCL
and reset B factors between BRESET values.

Pretty much what you can also do in MOLEMAN ...