[Pw_forum] CONSTRAINT card

[Lorenzo Paulatto]

On Thu, May 21, 2009 22:51, Vivek Ranjan wrote:
>  However, there is no hint in the output if the above input lines are
>  read,

They are, for some reason parsing of constrain does not produce any output
feedback. I've added it in my local copy of QE but never put it in the
CVS. I can send it to you later, if you wish.

>  I find that all the dihedral angles are changed and none of them are
>  equal to 150 degrees.

There is a tolerance parameter that is set globally for all the
constraints that you can specify, it is not very clear to me which unit of
measure is used to specify the tolerance in the case of constraints on
angles, but you can try and reduce it.


-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/



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