Dear all, for bigger molecules, the force field setup crashes, i.e.
obminimize 1URN.pdb out.pdb (using e.g. http://www.rcsb.org/pdb/files/1URN.pdb ) leads to [...] SETTING UP VAN DER WAALS CALCULATIONS...This application has requested the Runtime to terminate it in an unusual way.
Please contact the application's support team for more information. using linux, a std::bad_alloc exception is thrown. It turned out that the problem is the _vdwcalculations vector which gets too big (crash when more than approx. 3543300 entries). How can I fix this? Best regards Andreas
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