1. Scripts in Domino

2. cd to folder “TheriakDomino.../Calgary2010.../MSPG” (includes THERIN and JUN92.bs) THERIN: 500 2000 1 SI(160)AL(60)NA(10)K(10)H(100)O(?) * 0 SI(160)AL(60)NA(20)H(100)O(?) * 0 SI(160)AL(60)K(20)H(100)O(?) * Start domino

3. Scripts in Domino

4. ------------------- database definition ------------------- Enter [ "?" | CR | "files" | "script" | database filename ] ? script

5. Scripts in Domino ------------------- database definition ------------------- Enter [ "?" | CR | "files" | "script" | database filename ] ? script DOMINO SCRIPTING ---------------- JOB filename: domjob Enter [ "?" | CR | new JOB filename ] ?

6. SCRIPT filename: script_001.txt Enter [ "?" | CR | "end" | new SCRIPT filename ] ? Enter [ CR | database filename ] : Scripts in Domino X-axisTC 500 900 Y-axisP 1000 13000 calculation type. labeling of reactions1

7. SCRIPT filename: script_002.txt Enter [ "?" | CR | "end" | new SCRIPT filename ] ? Enter [ CR | database filename ] : Scripts in Domino X-axisTC 500 900 Y-axisP 1000 13000 calculation typeWHITE MICA Ms 1 0 1 0.05 labeling of reactions1

8. SCRIPT filename: script_003.txt Enter [ "?" | CR | "end" | new SCRIPT filename ] ? Enter [ CR | database filename ] : Scripts in Domino X-axisTC 500 900 Y-axisP 1000 13000 calculation typeWHITE MICA Ms 2 0 0.2 0.01 labeling of reactions1

9. SCRIPT filename: script_004.txt Enter [ "?" | CR | "end" | new SCRIPT filename ] ? Enter [ CR | database filename ] : Scripts in Domino X-axisBIN 0 1 Y-axisTC 500 700 Pressure3000 calculation type. labeling of reactions1

10. SCRIPT filename: script_005.txt Enter [ "?" | CR | "end" | new SCRIPT filename ] ? Enter [ CR | database filename ] : Scripts in Domino X-axisLNA(Co) -5 5 Y-axisLNA(aQz) -5 5 Temperature500 Pressure3000 calculation type. labeling of reactions1

11. SCRIPT filename: script_006.txt Enter [ "?" | CR | "end" | new SCRIPT filename ] ? end Scripts in Domino domjob chmod a+x domjob If you cannot convince them, confuse them. (Harry S Truman)

13. script.script_001.txt script_001.plt JUN92.bs 1.0000 300 0.010000 0.1000000E-08 0.1000000E-08 0.1000000E+01 0.1000000E-03 25 25 500 1 SI(160)AL(60)NA(10)K(10)H(100)O(?) * TC 500 900 P 1000 13000. 1 0.0000000E+00 0.0000000E+00 _script_001_pix/ script_001.txt script.script_005.txt script_005.plt JUN92.bs 1.0000 300 0.010000 0.1000000E-08 0.1000000E-08 0.1000000E+01 0.1000000E-03 25 25 500 1 SI(160)AL(60)NA(10)K(10)H(100)O(?) * LNA(Co) -5 5 LNA(aQz) -5 5. 1 0.5000000E+03 0.3000000E+04 _script_005_pix/ script_005.txt Scripts in Domino

14. domino script_001.txt guzzler script_001.plt script_001.cln script_001.rxn explot script_001.cln script_001.ps domino script_002.txt guzzler script_002.plt script_002.cln script_002.rxn explot script_002.cln script_002.ps domino script_003.txt guzzler script_003.plt script_003.cln script_003.rxn explot script_003.cln script_003.ps domino script_004.txt guzzler script_004.plt script_004.cln script_004.rxn explot script_004.cln script_004.ps domino script_005.txt guzzler script_005.plt script_005.cln script_005.rxn explot script_005.cln script_005.ps domjob

15. Scripts in Domino domjob domino script_001.txt guzzler script_001.plt script_001.cln script_001.rxn explot script_001.cln script_001.ps domino script_002.txt guzzler script_002.plt script_002.cln script_002.rxn explot script_002.cln script_002.ps domino script_003.txt guzzler script_003.plt script_003.cln script_003.rxn explot script_003.cln script_003.ps domino script_004.txt guzzler script_004.plt script_004.cln script_004.rxn explot script_004.cln script_004.ps domino script_005.txt guzzler script_005.plt script_005.cln script_005.rxn explot script_005.cln script_005.ps

16. Scripts in Domino script_001.ps

17. Scripts in Domino script_002.ps

18. Scripts in Domino script_003.ps

19. Scripts in Domino script_004.ps

20. Scripts in Domino script_005.ps