[Ifeffit] Using restraints in IFEFFIT

Norbert Weiher weiher at tech.chem.ethz.ch
Wed Jul 9 03:54:08 CDT 2003

Hello, it's me again,

it was a pleasure for me to hear that IFEFFIT can now handle restraints. I 
read the documentation on handling them on the IFEFFIT homepage but one thing 
is still unclear:

I see how you can say that a value should be near some number you know from 
other methods. But how do I apply a range? Of course, I could always use the 
midpoint of the restraint interval and use the way described - but can you do 
it in other ways?

The last question concerns the weighting factor: Let's keep with Matt's 
example of setting a restraint on a distance to 2.54. If I use the weighting 
of 0.01 shown in the example, what would be the max. and min. values the fit 
can run to? Is it +/- 1 % deviation or something else?


Dr. rer. nat. Norbert Weiher (norbertweiher at yahoo.de)
Laboratory for Technical Chemistry - ETH Hönggerberg
HCI E 117 - 8093 Zürich - Phone: +41 1 63 3 48 32

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