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MAX_NUM_OF_ATOMS and MAX_NUM_OF_RIGID failed #37

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Lumaxa opened this issue Aug 8, 2024 · 0 comments
Open

MAX_NUM_OF_ATOMS and MAX_NUM_OF_RIGID failed #37

Lumaxa opened this issue Aug 8, 2024 · 0 comments

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@Lumaxa
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Lumaxa commented Aug 8, 2024

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!

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