Author Topic: Screwer  (Read 4054 times)

Kbassyouni

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Screwer
« on: June 05, 2015, 01:19:21 PM »
Hello, I heard about the tool screwer, but I am using Tmolex and I can't find this tool. Is there a way to use it through Tmolex?


Kbassyouni

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Re: Screwer
« Reply #1 on: June 05, 2015, 01:21:13 PM »
I want to also say that I want to use it to eliminate -ve frequencies. I usually get very small negative frequencies around -14 to -1.

uwe

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Re: Screwer
« Reply #2 on: June 05, 2015, 04:19:53 PM »
Hi,

if you use TmoleX, just visualize the imaginary frequency, distort it a bit along the mode and generate a new job from those coordinates (the green big button on the lower right side of the viewer). That does the same job as screwer does.

Small negative (or imaginary) frequencies can also stem from numerical noise. If you ran a DFT job, try to increase your grid size from 'm3' to 'm4'.

Regards,

Uwe

Kbassyouni

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Re: Screwer
« Reply #3 on: September 14, 2015, 11:03:56 AM »
Thanks a lot.