Author Topic: define on Windows  (Read 207 times)

Glxblt76

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define on Windows
« on: June 05, 2020, 07:45:14 pm »
Hello,

I try to use define on a coord file.

I have a Windows workstation.

The coord file is normal, it can be used without problem by TmoleX.

The thing is, I want to freeze some internal coordinates, and I don't see how I can do that from TmoleX. From the turbomole manual, I can freeze internal coordinates from the corresponding menu. But to do so, I have to use define.

If I use define and I enter the coordinates into the script using "a coord", it displays "#ATOMS=0". In other words, the coordinates are not red by the define script.

What should I do so that the define script reads the coordinates?

Best regards.

uwe

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Re: define on Windows
« Reply #1 on: June 06, 2020, 03:00:41 pm »
Hello,

If you use TmoleX, just use the menu: Help -> TmoleX Documentation. This will open the pdf with the TmoleX User manual. Chapter 5 should be what you are looking for:

5. Constrained optimization and Scan jobs......................................................................................67
5.1. Defining fixed internal coordinates............................................................................................67
[etc.]

To run define under Windows, it is usually easier to:
1. Start TmoleX
2. Import or build a molecule
3. Do all settings that are needed
4. Save the job - do that in the 'Start Job' Panel, 'Save' can be found between Run(local) and Run(network).
5. Right click on the job in the project list on the left and select 'open shell'.
6. This will open a command line window. The directory will be that of the job and Turbomole paths and settings are all there already, so all you have to do is to call 'define'.

Hope this helps