Sorry, but I've nowhere else to turn, I hope nobody minds. In trying to model
a nonyl glucoside ligand into my model, I get the following errors when trying
to run the refine.inp script:
%NBUPDA-ERR: missing nonbonded Lennard-Jones parameters %%%
ATOM: SEGId="", RESId="2077", NAME=
Thanks all for your inputs.
Most sophisticated ones are those using database servers.
1.Xtrack http://xray.bmc.uu.se/xtrack
uses PostgreSQL and PHP
2. CLIMS http://sourceforge.net/projects/clims/
uses MySQL server.
To install the database servers and to keep it running, creating users,
gr
For sure you could do it by these softwares with occ. set to 1/2 (and
in case some restrictions need to be released),
if what you mentioned were the TRUTH.
But before doing this, you may want to check the possibilities of 1)
misindexing and 2) twinning.
MR solution with 1/2 z translation fit
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From: "Ian Tickle" <[EMAIL PROTECTED]>
To: "Frank von Delft" <[EMAIL PROTECTED]>, "Pavel Afonine"
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X-OriginalArrivalTime: 03 Oct 2008 16:38:18.0609 (UTC)
FIL
Hey all,
I have a structure where two (identical) half molecules occupy one unit
cell but are shifted by half a unit cell translation. I would like to
refine them concurrently with global occupancy for each protein fixed to
1/2 initially (maybe relax that later). Is that possible in refmac a
I mentioned previously phenix.refine tosses your weak data if IMEAN,
SIGIMEAN are chosen during refinement.
phenix.refine does not automatically remove the data based on sigma
(it does it by user's request only). phenix.refine removes only
negative or zero values for Iobs (Fobs).
That is
=
SYNCHROTRON BEAM TIME FOR MACROMOLECULAR CRYSTALLOGRAPHY
AT THE UNDULATOR BEAMLINE X06SA AT SLS FROM JANUARY TO APRIL 2008
=
- PILATUS 6M pixel detector available for
Hi Pete,
just a remark:
On 9/25/2008 4:00 PM, Dunten, Pete W. wrote:
I mentioned previously phenix.refine tosses your weak data if IMEAN,
SIGIMEAN are chosen during refinement.
phenix.refine does not automatically remove the data based on sigma (it
does it by user's request only). pheni
