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User contributions for Lmt09

Results for Lmt09 talk block log uploads logs

A user with 358 edits. Account created on 15 October 2009.

12:5312:53, 1 July 2011 diff hist +36 ONIOM →Tutorials

14:3014:30, 18 April 2011 diff hist +56 Running MD code in MATLAB →Instructions
14:2914:29, 18 April 2011 diff hist −308 Running MD code in MATLAB →Notes
14:2814:28, 18 April 2011 diff hist 0 N File:Lepnorm.m No edit summary current
14:2814:28, 18 April 2011 diff hist 0 N File:Eulerstep.m No edit summary current
14:2714:27, 18 April 2011 diff hist +13 Running MD code in MATLAB →MATLAB Files for Triatomics
14:2714:27, 18 April 2011 diff hist +44 Running MD code in MATLAB →MATLAB Files for Triatomics

16:3116:31, 23 February 2011 diff hist +1,269 Guide to Creating ONIOM input files for biomolecules →Partial Charges
15:4515:45, 23 February 2011 diff hist +1,170 Guide to Creating ONIOM input files for biomolecules →Partial Charges

15:4315:43, 22 February 2011 diff hist +444 Guide to Creating ONIOM input files for biomolecules →Torsions

11:0411:04, 16 February 2011 diff hist +194 Guide to Creating ONIOM input files for biomolecules →Getting Non-Standard AMBER Parameters

11:4811:48, 15 February 2011 diff hist +123 First steps with ONIOM : excited state of Bicyclo(10,2,2)Hexadeca-1(15),12(16)13-triene →IOP keyword current
11:4511:45, 15 February 2011 diff hist −28 Introduction No edit summary current
11:4311:43, 15 February 2011 diff hist +4 Introduction No edit summary
11:4111:41, 15 February 2011 diff hist −390 ONIOM for excited states No edit summary current
11:4011:40, 15 February 2011 diff hist −337 ONIOM for crossings No edit summary current

17:3617:36, 14 February 2011 diff hist −109 Gdvh01 pgi 725 No edit summary current
17:1617:16, 14 February 2011 diff hist +10 First steps with ONIOM : excited state of Bicyclo(10,2,2)Hexadeca-1(15),12(16)13-triene No edit summary
17:1417:14, 14 February 2011 diff hist +152 Gdvh08 pgi 806 No edit summary current
16:4716:47, 14 February 2011 diff hist −15 ONIOM for excited states No edit summary
16:4716:47, 14 February 2011 diff hist +65 Gdvh08 pgi 806 No edit summary
16:4116:41, 14 February 2011 diff hist 0 N File:Test725 low level AM1 UFF.log No edit summary current
16:4116:41, 14 February 2011 diff hist 0 Gdvh01 pgi 725 →New test jobs
16:4116:41, 14 February 2011 diff hist 0 N File:Test725 low level AM1 UFF.gjf No edit summary current
16:4016:40, 14 February 2011 diff hist +1,056 N Gdvh01 pgi 725 New page: ==List of Known Problems in ONIOM (gdvh01_pgi_725)== ===Conical Intersection Optimizations with CAS=== Forces are not calculated unless the low level method is also CAS. Caused by missing...
16:2616:26, 14 February 2011 diff hist +5 ONIOM →Know Problems
16:2516:25, 14 February 2011 diff hist +19 ONIOM →Know Problems
16:2516:25, 14 February 2011 diff hist +219 Gdvh08 pgi 806 No edit summary
16:2016:20, 14 February 2011 diff hist +69 Gdvh08 pgi 806 No edit summary
16:1916:19, 14 February 2011 diff hist +52 N Gdvh08 pgi 806 New page: ==List of Known Problems in ONIOM (gdvh08_pgi_806)==
16:1816:18, 14 February 2011 diff hist +38 ONIOM No edit summary
16:1716:17, 14 February 2011 diff hist +1 ONIOM →ONIOM Frequency Calculation
16:1716:17, 14 February 2011 diff hist +26 ONIOM →[[Frequency Calculations on a Small System (high level vs. ONIOM)]]
16:1616:16, 14 February 2011 diff hist −51 Frequency Calculations on a Small System (high level vs. ONIOM) No edit summary current
16:1416:14, 14 February 2011 diff hist +7 Talk:ONIOM No edit summary current
16:1416:14, 14 February 2011 diff hist +315 Talk:ONIOM No edit summary
16:1416:14, 14 February 2011 diff hist +210 ONIOM →[[ONIOM for biomolecules]]
16:1016:10, 14 February 2011 diff hist +314 N Talk:ONIOM for biomolecules New page: PYP and GFP files contain a mix of information about the system and creating input files for these systems but this has been super-seeded and is general so should these be deleted or chang... current
16:0616:06, 14 February 2011 diff hist −33 ONIOM for biomolecules No edit summary current
16:0416:04, 14 February 2011 diff hist −15 Let's try with a smaller cycle No edit summary current
16:0316:03, 14 February 2011 diff hist −15 First steps with ONIOM : excited state of Bicyclo(10,2,2)Hexadeca-1(15),12(16)13-triene →IOP keyword
16:0016:00, 14 February 2011 diff hist +117 N Talk:First steps with ONIOM : excited state of Bicyclo(10,2,2)Hexadeca-1(15),12(16)13-triene New page: jmols do not work anymore. They worked before and the file exists. ~~~~ current
16:0016:00, 14 February 2011 diff hist +3 First steps with ONIOM : excited state of Bicyclo(10,2,2)Hexadeca-1(15),12(16)13-triene No edit summary
15:4515:45, 14 February 2011 diff hist 0 First steps with ONIOM : excited state of Bicyclo(10,2,2)Hexadeca-1(15),12(16)13-triene No edit summary
15:4415:44, 14 February 2011 diff hist +15 First steps with ONIOM : excited state of Bicyclo(10,2,2)Hexadeca-1(15),12(16)13-triene No edit summary
15:3715:37, 14 February 2011 diff hist −34 First steps with ONIOM : excited state of Bicyclo(10,2,2)Hexadeca-1(15),12(16)13-triene No edit summary
15:3615:36, 14 February 2011 diff hist +25 First steps with ONIOM : excited state of Bicyclo(10,2,2)Hexadeca-1(15),12(16)13-triene No edit summary
15:3615:36, 14 February 2011 diff hist −5 First steps with ONIOM : excited state of Bicyclo(10,2,2)Hexadeca-1(15),12(16)13-triene No edit summary
15:3215:32, 14 February 2011 diff hist −12 First steps with ONIOM : excited state of Bicyclo(10,2,2)Hexadeca-1(15),12(16)13-triene No edit summary
13:1413:14, 14 February 2011 diff hist +1 First steps with ONIOM : excited state of Bicyclo(10,2,2)Hexadeca-1(15),12(16)13-triene No edit summary

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