CNS molecular replacement using NMR models

Gerard "CD" Kleywegt gerard at XRAY.BMC.UU.SE
Mon Nov 1 10:52:55 EST 1999


> I would like to try using a whole NMR ensamble as a search model in CNS
> MR.

check out: http://xray.bmc.uu.se/usf/factory_6.html

> I should expect to meet a lot of problems with short atomic distances
> when I try to generate molecular structure files from such an ensamble
> (same atom identity with different segment ids for each model).  I have
> been thinking of generating alternative conformations for all atoms with
> the alternate.inp task file but just wnoder if there are better
> alternatives around.  Can someone help me?

as far as i can see, if you do mol repl, there's no need to evaluate the
geometric energy terms, so there shouldn't be a problem. and even if you
would evaluate the geometric energy, you can always switch off the VDW
term. and if you don't want to do that, i'm sure there's an equivalent
to x-plor's "constraints interaction" in cns.

--cd

******************************************************************
                        Gerard J.  Kleywegt
Dept. of Cell & Molecular Biology  Bolshewik University of Uppsala
                Biomedical Centre  Box 596
                SE-751 24 Uppsala  SWEDEN

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