Error: structure contain molecule, but no template defined

SREESHMARAJ K

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Mar 28, 2023, 1:09:10 AM3/28/23

to gmx_MMPBSA

Hello,

Iam using gmx_MMPBSA for the calculation of binding free energy and standard deviation. I performed the gmx_MMPBSA for the curcumin(here specified as none) with one protein. But am unable to complete the analysis am getting error. Iam attaching the error below. Please help me to solve this issue. Thanking you in advance.

IMG_20230328_103455.jpg

Mario Sergio Valdes

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Mar 28, 2023, 1:27:54 AM3/28/23

to gmx_MMPBSA

Probably it is a topology problem. Please, make sure that the topology is consistent. Check the #include statements and the itp files

Nikhil Maroli

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Mar 28, 2023, 3:13:57 PM3/28/23

to Mario Sergio Valdes, gmx_MMPBSA

It failed to convert the curcumin topology, you need to create a topology for amber and use it for MMPBSA.

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marioe911116

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Mar 28, 2023, 5:23:35 PM3/28/23

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Please, submit the topology file with the associated .itp files

marioe911116

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Mar 31, 2023, 1:44:31 AM3/31/23

to gmx_MMPBSA

Please, change the name of the ligand from none to NONE in line 60 of the topol.top file and see if this solves the issue

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