Author Topic: sample tmole.in file?  (Read 5725 times)

doguapo

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sample tmole.in file?
« on: May 28, 2011, 01:52:54 am »
Hello all,

I need to run PES scans on aromatic dimers in turbomole for consistency with our other calculations.  I prepared the tmole.in file as the sample input file shows in the documents folder, but got an error from the tmole.plx script file:

"'main::frimp2prepout' used only once"

This comes from line 1351 in the script file.  We are using DFT methods.

My guess is that it's an installation or general script file error, but as this is my first attempt at a PES scan using Turbomole, I need to be sure on where the breakdown is occurring.

Thanks in advance!

cj

doguapo

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Re: sample tmole.in file?
« Reply #1 on: May 28, 2011, 01:53:54 am »
oh and I was hoping if someone wouldn't mind providing a generic tmole.in file they've used (or one they know will work) so I can make sure my file structure is consistent.

thanks again,

cj

uwe

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Re: sample tmole.in file?
« Reply #2 on: May 31, 2011, 10:22:21 am »
Hello,

the tmole Perl script is not maintained any more and has not been developed any further since ages. You could set up a PES scan with the graphical user interface TmoleX. Did you try that?

Uwe

doguapo

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Re: sample tmole.in file?
« Reply #3 on: June 01, 2011, 10:28:29 pm »
Hi,

I just now realized that I posted this topic in the wrong thread (should have been in tmole, right?).  maybe we could move it?

I have not tried using tmoleX - does it come with the parent Turbomole suite of programs, or is it additional software we may need to order?

Thanks,

cj

antti_karttunen

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Re: sample tmole.in file?
« Reply #4 on: June 02, 2011, 12:06:38 pm »
Hi,

TmoleX client version is freely available, you can download it from http://www.cosmologic.de/index.php?cosId=3016&crId=3

Antti

doguapo

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Re: sample tmole.in file?
« Reply #5 on: June 15, 2011, 08:51:30 pm »
Hello all,

Thanks again for the feedback.  I have the client now, but am having a hard time locking the appropriate coordinates.  I guess the system is further confused due to a centroid/centroid rotation that's accessible by utilizing ghost atoms and their dihedrals with each of the monomers.  So in Z-matrix format it makes perfect sense, but conversion to cartesian then internal coordinates opens up room for error.

Is there no z-matrix input for a relaxed pes scan that can be used in current versions of Turbomole?  The only other realistic option I have is using G '03 but this package doesn't have the same level of theory we're trying to use...

Thanks,

carey