User error I'm afraid.
You are using the 'add domain' button in the GUI, you should be using
the 'add operator' button instead.
Kevin
Bernhard Rupp wrote:
Thanks to Pete and Juergen - seems that the
GUI sticks the offending
domain 1 -
domain 2 -
line in the script. Both the linux and windows versions did that.
Is this a GUI error or is user error?
Thx, br
---------------------------------
Dear All,
trying to run DM in NCS averaging mode from GUI.
Problem is error message:
dm: (RCARDS) AVER: enter indentity matrix first
There are 2 domains (monomers) related by NCS
The same message appears irrespective of whether
a) I do enter 0,0,0, 0,0,0 for the first domain
and then the second one with the NCS operator
or
b)only one domain and the operator.
Script follows
-------------------------------------------
mode -
SOLV -
SAYR -
AVER
combine PERT
scheme ALL
ncycles -
AUTO
solc 0.48
average -
domain 1 -
REFI
rota EULER -
0.0 0.0 0.0
tran 0.0 0.0 0.0
average -
domain 2 -
REFI
rota EULER -
-179.16 150.31 -0.84
tran 12.82 226.45 60.88
ncsmask -
nmer 2 -
update 2
LABIN FP=FB-sharp PHIO=PHIB-sharp FOMO=FOM-sharp
LABOUT FDM=FDM-2 PHIDM=PHIDM-2 FOMDM=FOMDM-2
----------------------------------------------------
This seems quite right according to example scripts....
Thx, br
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Bernhard Rupp
001 (925) 209-7429
+43 (676) 571-0536
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