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Why i get a fatal error in Gromacs using the command pdb2gmx ?

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发布时间: 2021-2-23 07:37

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Hi, How is it going everybody, It's my first time trying to perform an MD Simulation using Gromacs, for that, i used a protein already used for a docking study (prepared in ADTtools by removing water ...

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sobereva 发表于 Post on 2021-2-23 09:50:15

Add "-ignh" and retry.
This is because name of some hydrogens in pdb file is not consistent with standard naming.

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