[Ifeffit] Hard restraints?
Norbert Weiher
norbertweiher at web.de
Wed Feb 9 12:01:04 CST 2005
Hi All,
towards the "bound (min,max)" issue:
I think that is what many people dream of in IFEFFIT. By now, the
implementation of a restraint is (as Matt's example showed) a bit scary. And
we all have seen the tricks of fits like negative DW factors, silly CNs and
so on. So a simple "bound" command as mentioned would for sure make -
especially for new users - life a bit easier.
Norbert
--
Dr. rer. nat. Norbert Weiher (norbert.weiher at manchester.ac.uk)
School of Chemical Engineering and Analytical Science
Sackville Street, Manchester, M60 1QD - Phone: +44 161 306 4468
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