Jump to content
Main menu
Main menu
move to sidebar
hide
Navigation
Main page
Recent changes
Random page
Help about MediaWiki
Special pages
WebChemistry Wiki
Search
Search
Appearance
Create account
Log in
Personal tools
Create account
Log in
Pages for logged out editors
learn more
Contributions
Talk
Editing
ChargeCalculator:Job submission
(section)
Page
Discussion
English
Read
Edit
View history
Tools
Tools
move to sidebar
hide
Actions
Read
Edit
View history
General
What links here
Related changes
Page information
Appearance
move to sidebar
hide
Warning:
You are not logged in. Your IP address will be publicly visible if you make any edits. If you
log in
or
create an account
, your edits will be attributed to your username, along with other benefits.
Anti-spam check. Do
not
fill this in!
=Start computation= Before you launch the calculation, check out the summary of the setup. One computation may require more than one ''job''. Each ''job'' is uniquely defined by the molecule and its total charge, the set of EEM parameters, and the computation method. The number of jobs thus depends on the number of molecules uploaded, along with the number of sets and methods chosen. Within a single computation, each job may use a different amount of time and memory resources, depending on the size of the molecule and the complexity of the computation method employed. If you are satisfied with the computation setup, click ''Compute'' to launch the calculation. You may always check the progress of the calculation in real time, or at a later time using the same URL as for the ''Computation Setup'' page. {| class="wikitable" border="1" style="margin: 1em auto 1em auto;" width="650px" |- |<!--Col1-->[[File:ACC FirstTimeUserGuide 10.jpg| 650px]] |<!--Col2-->[[File:ACC FirstTimeUserGuide 11.jpg| 650px]] |- |<!--Col1-->Each computation may consist of several jobs, each of which with its own memory and time requirements. |<!--Col2-->To find out what the settings mean, why they are required and how they influence your calculation, take advantage of all the help available as interactive guides and tool tips. |} Finally, if you don't know what something means or how it works, don't forget that there is plenty of help available directly on the '''ACC''' web pages. Hover the mouse over any keyword you do not understand to reveal a useful tool tip. Click on any of the green buttons marking the interactive guides. Note that such guides are available for the entire '''Setup page''', and for any of its sections. Additional specialized guides are provided for the ''Sample'' calculations. <br style="clear:both" /> '''The complete list of keywords involved in the setup of ACC calculations is available in the [[ChargeCalculator:Index | Index]].''' '''Return to the [[ChargeCalculator:UserManual | Table of contents]].'''
Summary:
Please note that all contributions to WebChemistry Wiki may be edited, altered, or removed by other contributors. If you do not want your writing to be edited mercilessly, then do not submit it here.
You are also promising us that you wrote this yourself, or copied it from a public domain or similar free resource (see
WebChemistry Wiki:Copyrights
for details).
Do not submit copyrighted work without permission!
Cancel
Editing help
(opens in new window)
Search
Search
Editing
ChargeCalculator:Job submission
(section)
Add topic