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#1 2020-11-04 11:12:24
- hcy5561
- Member
- Registered: 2020-11-04
- Posts: 1
Prepare useful batch script file
Hello, good work.
I will have a very important request from you for my thesis study.
I prepared a batch script containing a few input files. The script works
fine. However, I need to get around 250 data from this script's output
file, and I have to do this for over 150 compounds. It is very difficult
to do it by hand, it is a very long process. Can I do this in a simple
way? Is there any way?
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#2 2020-11-05 05:45:18
Re: Prepare useful batch script file
If you want to use Multiwfn to automatically deal with a batch of systems, see Section 5.3 of Multiwfn manual for introduction and example, you simply need to write a shell script containing several lines.
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#3 2023-09-18 15:21:52
- partha
- Member
- Registered: 2020-05-06
- Posts: 19
Re: Prepare useful batch script file
Sir, As per your instruction in Multiwfn mannual(4.2.5) you specify the VMD.bat file for easy plot high quality AIM topology in VMD visualization. But the VMD.bat is not found in script. Will you help.
Yours sincerely,
Partha
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#4 2023-09-18 19:21:39
Re: Prepare useful batch script file
Sir, As per your instruction in Multiwfn mannual(4.2.5) you specify the VMD.bat file for easy plot high quality AIM topology in VMD visualization. But the VMD.bat is not found in script. Will you help.
Yours sincerely,
Partha
"examples\scripts\AIM.bat" can be found in Multiwfn binary package
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