[gmx-users] Error in protonating ASP in pdb2gmx.

[Marcin Wojciechowski]

Hi to all,

I need to have ASP protonated (charge = 0), so I chose -asp
option in pdb2gmx, then I specified ASP I wanted to be protonated. 

pdb2gmx added proton named HD1, which is not listed in the
ffgmx2.rtp:[ASPH] file and I receive error message:


"Fatal error: Atom HD1 not found in rtp database in residue ASPH,
it looks a bit like HD2"

There exist only HD2 in rtp. Why pdb2gmx don't use this one instead? 

Greetings, Martin.

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