User contributions for Crina

29 May 2015

• 17:1217:12, 29 May 2015 diff hist +4 ChargeCalculator:Interpretation of results →3D Model current
• 16:5616:56, 29 May 2015 diff hist −33 ChargeCalculator:Interpretation of results →Summary
• 16:5216:52, 29 May 2015 diff hist +2 ChargeCalculator:Job submission →Start computation
• 16:5116:51, 29 May 2015 diff hist −1 ChargeCalculator:Job submission →Pick computation method
• 16:4916:49, 29 May 2015 diff hist −3 ChargeCalculator:Job submission →Pick EEM parameters
• 16:3916:39, 29 May 2015 diff hist −1 ChargeCalculator:Terminology →Charge set current
• 16:3716:37, 29 May 2015 diff hist −22 ChargeCalculator:Terminology →EEM parameter sets
• 16:3316:33, 29 May 2015 diff hist +9 ChargeCalculator:Terminology →Charges
• 16:2116:21, 29 May 2015 diff hist −7 ChargeCalculator:Introduction No edit summary current

4 March 2015

• 18:1218:12, 4 March 2015 diff hist −369 ChargeCalculator:Theoretical background →EEM Cutoff Cover
• 18:0118:01, 4 March 2015 diff hist +1,199 ChargeCalculator:Theoretical background →EEM Cutoff Cover

3 March 2015

• 22:2122:21, 3 March 2015 diff hist +201 ChargeCalculator:FAQ →The calculation ran, but I got a warning that some atoms were skipped.
• 22:1222:12, 3 March 2015 diff hist +387 ChargeCalculator:Interpretation of results →Synopsis page
• 22:0122:01, 3 March 2015 diff hist +211 ChargeCalculator:Interpretation of results →Raw Data

30 December 2014

• 20:5620:56, 30 December 2014 diff hist 0 ChargeCalculator:FAQ →Can I get good dipole moments?
• 20:5620:56, 30 December 2014 diff hist 0 ChargeCalculator:FAQ →Can I get good electrostatic potentials?
• 20:5520:55, 30 December 2014 diff hist +6 ChargeCalculator:FAQ →How do I add EEM parameters if they do not exist?
• 20:5320:53, 30 December 2014 diff hist +12 ChargeCalculator:Terminology →Molecular charge
• 20:5220:52, 30 December 2014 diff hist +2 ChargeCalculator:Motivation No edit summary

26 December 2014

• 11:2411:24, 26 December 2014 diff hist +366 ChargeCalculator:Motivation →Molecular Mechanics simulations
• 07:4307:43, 26 December 2014 diff hist +2,520 ChargeCalculator:FAQ →Why are the charges from different sets so different, and how are these differences relevant?
• 07:2207:22, 26 December 2014 diff hist +1,733 ChargeCalculator:FAQ →Can I combine EEM parameter sets?
• 06:5906:59, 26 December 2014 diff hist +288 ChargeCalculator:FAQ →How do I add EEM parameters if they do not exist?
• 06:3206:32, 26 December 2014 diff hist +2,974 ChargeCalculator:FAQ →How do I add EEM parameters if they do not exist?
• 06:1306:13, 26 December 2014 diff hist +37 ChargeCalculator:FAQ →The calculation ran, but I got the warning "Missing parameters for symbol ... and multiplicity .... Using value for multiplicity ... instead."
• 06:0806:08, 26 December 2014 diff hist +80 ChargeCalculator:FAQ →How do I read the XML file with EEM parameters?
• 06:0306:03, 26 December 2014 diff hist +74 ChargeCalculator:FAQ →How do I read the XML file with EEM parameters?
• 05:3205:32, 26 December 2014 diff hist +870 ChargeCalculator:FAQ →How do I read the XML file with EEM parameters?
• 05:1405:14, 26 December 2014 diff hist +1,168 ChargeCalculator:FAQ →How do I read the XML file with EEM parameters?
• 04:3804:38, 26 December 2014 diff hist +6 ChargeCalculator:FAQ →Can I combine parameter sets if I have a biomacromolecule which binds a drug like molecule?
• 04:3704:37, 26 December 2014 diff hist +4 ChargeCalculator:FAQ →How do I add parameters if they do not exist?
• 04:3704:37, 26 December 2014 diff hist +3 ChargeCalculator:FAQ →How do I read the XML file with parameters?
• 04:3104:31, 26 December 2014 diff hist +325 ChargeCalculator:FAQ →How do I choose a suitable EEM parameter set?
• 04:2604:26, 26 December 2014 diff hist +1,065 ChargeCalculator:FAQ →How do I choose the best parameter set?
• 03:3903:39, 26 December 2014 diff hist +5,289 ChargeCalculator:FAQ No edit summary
• 03:0903:09, 26 December 2014 diff hist +1,585 ChargeCalculator:FAQ No edit summary
• 02:0602:06, 26 December 2014 diff hist 0 ChargeCalculator:FAQ No edit summary
• 02:0302:03, 26 December 2014 diff hist −54 ChargeCalculator:FAQ →How is EEM empirical, and how is it related to QM?
• 02:0302:03, 26 December 2014 diff hist +40 ChargeCalculator:FAQ →After uploading my molecule, I got the warning "Atoms in the residue contain multiple names". How will it affect my calculation?
• 02:0202:02, 26 December 2014 diff hist +290 ChargeCalculator:FAQ →Can I get good electrostatic potentials?
• 01:5901:59, 26 December 2014 diff hist +2,071 ChargeCalculator:FAQ →Can I get dipole moments?
• 01:4201:42, 26 December 2014 diff hist +1,490 ChargeCalculator:FAQ →Can I get good electrostatic potentials?
• 01:2301:23, 26 December 2014 diff hist +887 ChargeCalculator:FAQ →Why do residues have non-integer charge?
• 01:1501:15, 26 December 2014 diff hist +943 ChargeCalculator:FAQ →Why are the charges from different sets so different, and how are these differences relevant?
• 00:2900:29, 26 December 2014 diff hist +6 ChargeCalculator:UserManual No edit summary current
• 00:2700:27, 26 December 2014 diff hist +1,532 ChargeCalculator:FAQ →After uploading my molecule, I got a warning about "unknown chemical element names". How will it affect my calculation?
• 00:1500:15, 26 December 2014 diff hist +2,934 ChargeCalculator:FAQ →The calculation ran, but I got a warning that some atoms were skipped.

25 December 2014

• 22:3922:39, 25 December 2014 diff hist +255 ChargeCalculator:FAQ →There are more NMR states (models) in my file. Can I run ACC on all, or just a few selected states?
• 22:2322:23, 25 December 2014 diff hist +1,586 ChargeCalculator:FAQ No edit summary
• 22:1222:12, 25 December 2014 diff hist +35 ChargeCalculator:FAQ →All of the built-in EEM parameter sets report warnings about Missing Atoms. How does it affect my calculation?