Problem with selecting flexible residues

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Re: Problem with selecting flexible residues

Postby pankajM » Tue Aug 12, 2014 5:04 am

Dear Sargis,

Thank you once again. Now when I see your ready effort to make PyRx better I have some other grievances (which I don't know if you have put it knowingly or it's just a limitation to PyRx). Here;

In a single run PyRx takes only 100 molecules that too if the elements parameters exceeds the limit of 12 (mainly 11) it can't proceed, say if the same batch have C, N, H, Br, S, Cl, F, O then it can't dock, which is quite difficult to work with.

I hope you will do something with this too.

Best
Pankaj
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Re: Problem with selecting flexible residues

Postby sargis » Wed Aug 13, 2014 2:50 am

Dear Pankaj,

I've increased MAX_ATOM_TYPES to 30 in autodock\autocomm.h and recompiled autodock4 and autogrid4. Please extract attached zip file in C:\Program Files\PyRx\0.9.2 and replace autodock4 and autogrid4 executable there. I don't have a test case with more than 12 atom types to try this. Hope this works for you.

Best,
Sargis
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Re: Problem with selecting flexible residues

Postby pankajM » Tue Aug 19, 2014 8:46 am

Dear Sargis,

I have tested the MAX_ATOM_TYPES. The limit exceeded from 12 to 14 but not 30 as indicated.

Best regards

Pankaj
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