Line search abandoned

Eckart Planker ep at crimson.org.chemie.tu-muenchen.de
Thu Mar 12 07:16:46 EST 1998


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Hi All,

I am trying desperately to minimize a protein structure using the Powell
minimizer of X-PLOR. The calculation often stops noting "Line search
abandoned".

In contrast to the standard protocols provided by the tutorial of
X-PLOR, I include the VDW energy term as Lennard Jones potential and I
switched on the term for the electrostatic forces. Moreover, I use two
non-standard energy terms restraining the chemical shifts: PROT and
CARB.

Does anybody know what might be the reason for X-PLOR to abandon the
line search and how I can make X-PLOR minimize the structure.

Thanks for any help...

Eckart Planker

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Department of Organic Chemistry and Biochemistry
Technical University of Munich
GERMANY
e-mail: ep at crimson.org.chemie.tu-muenchen.de
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