Author Topic: Statpt and freezing chosen cartesian components  (Read 8005 times)

antti_karttunen

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Statpt and freezing chosen cartesian components
« on: May 07, 2007, 09:47:49 am »
Hello,

we are trying to fix one cartesian component in a geometry optimization with statpt according to instructions given in 
http://www.turbo-forum.com/index.php?topic=14.msg17#msg17. Turbomole version is the latest 5.9.1

However, if we use the following format in the optimization, statpt just overwrites the "1 1 0" and continues optimizing all components.

$coord
  0.0 0.0 0.0 p 1 1 0
  ...
  ...
$end

$optimize group is set to:

$optimize
   internal   off
   cartesian  on

What format should we use in $coord to fix chosen cartesian components with statpt? Define overwrites the fixed cartesian component definitions, too.

turbomaster

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Re: Statpt and freezing chosen cartesian components
« Reply #1 on: May 07, 2007, 11:54:44 pm »
Hello,

In 5.9.1 we have decided to change the format of specifying frozen Cartesian
coordinates for Statpt. Well, actually we did not exactly change it because it wasn't
working in the official release up to the and including the version 5.9 due to a bug  ;D
In 5.9.1 it is now done the same way as  for relax and similar way as for the internal
coordinates. You just have to specify "f" at the end of coordinate line:

$coord
  0.0 0.0 0.0 p f
  ...
  ...
$end

and setting the $optimize group to:

$optimize
   internal   off
   cartesian  on

Sorry for the previous misleading post http://www.turbo-forum.com/index.php?topic=14.msg17#msg17.
The reason was ... I was using the developer version and didn't cross check if this feature was also in the
official release  >:(

resofidentity

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Re: Statpt and freezing chosen cartesian components
« Reply #2 on: May 10, 2007, 12:32:39 pm »
in my case I did work with tm57 ???

turbomaster

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Re: Statpt and freezing chosen cartesian components
« Reply #3 on: May 10, 2007, 10:47:11 pm »
in my case I did work with tm57 ???

Are you 100% positive that you used statpt and not relax? Relax had freezing
Cartesian coordinates in 5.7 version, but not statpt. I am pretty sure about it
since I have written statpt ...

Marek