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