In most cases resetting the B-factors would be enough to perturb the model.
Cheers, Robbie Sent from my Windows 10 phone From: Andrew Leslie<mailto:and...@mrc-lmb.cam.ac.uk> Sent: 17 August 2017 17:29 To: CCP4BB@JISCMAIL.AC.UK<mailto:CCP4BB@JISCMAIL.AC.UK> Subject: Re: [ccp4bb] "reset" a structure before re-refinement Hi Graeme, You can do this with PDBSET, keyword NOISE Cheers, Andrew > On 17 Aug 2017, at 16:17, Graeme Winter <graeme.win...@diamond.ac.uk> 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 > > -- > This e-mail and any attachments may contain confidential, copyright and or > privileged material, and are for the use of the intended addressee only. If > you are not the intended addressee or an authorised recipient of the > addressee please notify us of receipt by returning the e-mail and do not use, > copy, retain, distribute or disclose the information in or attached to the > e-mail. > Any opinions expressed within this e-mail are those of the individual and not > necessarily of Diamond Light Source Ltd. > Diamond Light Source Ltd. cannot guarantee that this e-mail or any > attachments are free from viruses and we cannot accept liability for any > damage which you may sustain as a result of software viruses which may be > transmitted in or with the message. > Diamond Light Source Limited (company no. 4375679). Registered in England and > Wales with its registered office at Diamond House, Harwell Science and > Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom
