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I solved it by filtering the database with an in house script which sort the ligands so they do not exceed the max number of atom, but now I also get the same error for MAX_NUM_OF_RIGID.
Can you tell me what are the max number of atoms and rigid allowed so I can filter the database?
I couldn't find this information or I probably missed them.
Thank you in advance for your help!
The text was updated successfully, but these errors were encountered:
Hi,
when I do virtual screening on large database I get this error:
Vina-GPU: ./lib/main_procedure_cl.cpp:450: void main_procedure_cl(cache&, const std::vector&, const precalculate&, parallel_mc, const vec&, const vec&, int, std::vector<boost::ptr_vector<output_type> >&): Assertion `m.atoms.size() < MAX_NUM_OF_ATOMS' failed.
Annullato (core dump creato)
I solved it by filtering the database with an in house script which sort the ligands so they do not exceed the max number of atom, but now I also get the same error for MAX_NUM_OF_RIGID.
Can you tell me what are the max number of atoms and rigid allowed so I can filter the database?
I couldn't find this information or I probably missed them.
Thank you in advance for your help!
The text was updated successfully, but these errors were encountered: