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Frank
Delaglio, Ph.D.
Software Science Consultant
13840 Grey Colt Drive
North Potomac MD 20878 USA
Tel: 301 806-0867
Fax: 301 309-8717
E-mail: delaglio@nmrscience.com
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Scripts of the NMRPipe System
simCS.tcl: Prepare Simulated-Only Backbone Chemical Shifts from PDB.
| Flag |
Argument |
Default |
Description |
-pdb |
pdbName |
ref.pdb |
PDB Input Name. |
-in |
csInName |
None |
Optional CS Input Name (Also: -cs). |
-out |
csOutName |
csSim.tab |
Chemical Shift Output Name. |
-verb |
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Verbose Table Output ON (Default). |
-noverb |
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Verbose Table Output OFF. |
Ring Current Shift Calculation:
-hms |
hmsName |
hmsInfo.tab |
Output for Ring Definitions. Use 'None' for no Calculation. |
-hmsAdd |
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Add Ring Current Shifts to Predicted Shifts (Default). |
-hmsSub |
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Subtract Ring Current Shifts from Observed Shifts. |
-hmsNone |
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Ring Current Shifts are calculated but not used for adjustment. |
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last updated: Apr 20, 2011 / big frank
Contact site designer mimi at
mdelaglio@hotmail.com
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