|Posted on Tuesday, March 08, 2011 - 3:24 pm: |
I'm using WebMO with Tinker. Is it possible to perform a conformational analysis using Tinker's scan keyword? How?
Post Number: 177
|Posted on Tuesday, March 08, 2011 - 3:31 pm: |
In principle this should be possible, but it is not yet implemented within WebMO. You could use the "Preview Input File" in order to customize the input file in order to accomplish this, but the results will probably not be parsed correctly.
|Posted on Wednesday, March 09, 2011 - 2:14 am: |
Thank you for your reply. I tried to modify the preview input file but it did not work. Will the Enterprise version of WebMO solve this? Is there intention to implement such features in future versions of WebMO?
Post Number: 26
|Posted on Wednesday, March 09, 2011 - 8:14 am: |
Preview input file is functional in all versions of WebMO,. At the "Configure Tinker Job Options" page, click the "Preview" tab and the "Generate" button. This will put the input file that is to be submitted into the editing window.
Manually edit the input window as desired. Then click the forward arrow or "Submit Job" link from the Preview tab. It is important that you do this from the Preview tab in order to submit the edited input file; otherwise, you will submit the unedited input file defined by your selections on the other tabs! A dialog box will pop up confirming your choice.
Note that the Preview window for Tinker is different from that of other computational engines because a Tinker run consist of multiple programs. Thus, there are different sections of input for each different program.
Finally, there is no difference in processing Tinker files between the Free, Pro, or Enterprise versions of WebMO (except that Pro and Enterprise allow the creation of job templates by individual users).