No structure defined error

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Harshada Sawant

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Jan 24, 2024, 10:52:31 PMJan 24
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Good morning, While performing MMPBSA calculation I m getting following error. I had read and followed instructions of the discussions in this group also. But I m not understanding, the basic problem to this error.

gmx_MMPBSA.log
_GMXMMPBSA_REC.pdb
_GMXMMPBSA_LIG.pdb
MMPBSA _Error.png

gmx_MMPBSA

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Jan 24, 2024, 10:59:35 PMJan 24
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Your topology contains a molecule (Rib) which don't have the itp file accessible. So, make sure all the itp files (or the folder containing them) are in the same folder as the topology file.

Harshada Sawant

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Jan 25, 2024, 12:42:34 AMJan 25
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sir, they all are in the same folder still the same problem is arising.

Thanks and Regards 
Harshada Sawant


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gmx_MMPBSA

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Jan 25, 2024, 12:48:14 AMJan 25
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 Check the name in the topology and itp and make sure that they match

Harshada Sawant

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Jan 25, 2024, 1:27:09 AMJan 25
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ThE NAME in both the files are same, any other alternative?

Thanks and Regards 
Harshada Sawant

rib.itp
topol.top

Mario E. Valdes-Tresanco

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Jan 25, 2024, 1:38:52 AMJan 25
to Harshada Sawant, gmx_MMPBSA
In line 57771 fo the topol.top file it should be RIB instead of Rib... the topology reading function is case-sensitive

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