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Isra3l / ligpargen

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Discrepancies between LigParGen server and ligpargen 2.1 in xyz/key files #9

Closed eneas77 closed 2 years ago

eneas77 commented 2 years ago

Hi,

When submitting and contrasting the two results of parametrization of the same molecule and geometry with server version against command-line one, discrepancies appear in the tandem tinker type files: lig.txt lig.comline.xyz.txt lig_server.key.txt lig_server.xyz.txt lig.comline.key.txt

Server options: upload pdb file + CM1A option + 0 optimizations + charge (+1) ComLine options: ligpargen -i lig.pdb -cgen CM1A -r MOL -c 1 -o 0

There are discrepancies in both xyz and jey files when comparing. Moreover, tinker analyze routine works fine for server outputs but not for comline ones, returning a error of connectivity between first atoms.

Any hints about this? Not checked otehr ligpargen 2.1 outputs as i require tinker ones.

HOpe this helps...

Thank you,

E77

Isra3l commented 2 years ago

Dear E77,

Thank you for your help finding bugs. I have fixed a problem in the tinker XYZ format output produced by the introduction of new features. Now, it should work. Please, take a look and let me know if you find any other problems.

Best,

Israel