Re: [ccp4bb]: ramdom displacement of atoms

[Bostjan Kobe <bostjank@rubens.its.unimelb.edu.au>]

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>Hello all,
>
>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.
>
>The modeling/refinement program MAIN (D. Turk) has this option (called
>"kick") which is used to "kick" out model bias during refinement where the
>phase contribution is strictly from the model.  I'm sure a small program,
>or even an awk script, exists for this.  I'd like to avoid having to go
>into MAIN everytime I feel the need to do this.

Try Gerard Kleywegt's MOLEMAN, random_shifts option.

Bostjan

_________________________________________________________

Bostjan Kobe
Head, Structural Biology Laboratory
St. Vincent's Institute of Medical Research
41 Victoria Parade
Fitzroy, Victoria 3065
Australia
Phone:	+61-3-9288-2490
Fax:	+61-3-9416-2676
E-mail: B.Kobe@medicine.unimelb.edu.au
URL: http://shiner.medstv.unimelb.edu.au/~bostjan/lab.html
_________________________________________________________