TURBOMOLE Users Forum

TURBOMOLE Modules => Define => Topic started by: ztehrani on May 12, 2017, 04:47:20 AM

Title: How to use "scanprep" script?
Post by: ztehrani on May 12, 2017, 04:47:20 AM

Dear all,
I would like to do scan along single bond and make rest of molecule constrain or fix....I'd read about "scanprep" script in forum but could not find how to use it...I have access to both Turbomole 7.0 and 6.6 ... just need example or tutorial how it works...I appreciate any help or suggestion...
Cheers
Zahra

Title: Re: How to use "scanprep" script?
Post by: Arnim on May 16, 2017, 04:21:20 PM

Dear Zahra,

'scanprep -h' prints out all the necessary information.
Just add something like this to your control file:
$constraints
 stre o1 h3 start=0.94 end=1.0 stepsize=0.01
Or let TmoleX do that for you.

Cheers,
Arnim