Re: [ccp4bb]: acarbose cns parameters

["Gerard \"DVD\" Kleywegt" <gerard@xray.bmc.uu.se>]

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> I would like to know whether some one has the topology and parameter files
> for acarbose for the CNS suite.
> If so, could you please e-mail the same to me?

DVD's E-Z Guide to Top and Par Files for Heteros
------------------------------------------------

(1) go to HIC-Up (http://xray.bmc.uu.se/hicup/)
(2) click on "Search HIC-Up"
(3) enter "acarbose" in the Google search box and click the search
    button
(4) this gives four hits (ACR, ABD, ABC, GAC); select the one
    that you want and click on the corresponding link
(5) this gives you the HIC-Up page for your compound with loads
    of information and links
(6) to run the PRODRG server on your acarbose compound, scroll
    down and hit "Run PRODRG"
(7) in many cases, the PDB file you get out of PRODRG will have
    more sensible geometry than the one found in the PDB; save
    it in a file
(8) select the "HIC-Up server" and upload the new coordinate file
    to get CNS, O, etc dictionaries calculated using the new
    coordinates
(9) save this e-mail so you'll be able to find it again next time
    you need dictionaries for a hetero compound

--dvd

******************************************************************
                        Gerard J.  Kleywegt
    [Research Fellow of the Royal  Swedish Academy of Sciences]
Dept. of Cell & Molecular Biology  University of Uppsala
                Biomedical Centre  Box 596
                SE-751 24 Uppsala  SWEDEN

    http://xray.bmc.uu.se/gerard/  mailto:gerard@xray.bmc.uu.se
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