Error : Difference in number of atoms in the topology and complex

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Farhan Ul Haq

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Jul 4, 2023, 7:28:03 AM7/4/23

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Hi All,

I am a new user of GMX_MMPBSA, I am analyzing two systems (WT vs mutant). My WT system seems to be finishing successfully but my mutant calculations gives an error.

I would appreciate your help for this ! I am attaching my log file here.

Bests

Farhan

gmx_MMPBSA.log

Mario Sergio Valdes

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Jul 4, 2023, 5:23:51 PM7/4/23

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"[ERROR ] MMPBSA_Error The number of atoms in the topology (4914) and the complex structure (4910) are different. Please check these files and verify that they are correct. Otherwise report the error...."

As the error says, the problem is the mismatch between the number of atoms in the topology and the structure. Please, make sure you are defining the proper files according to the system.