Re: [AMBER] Error in leap on using divalent ion

From: David A Case <>
Date: Wed, 9 Aug 2017 11:35:44 -0400

On Wed, Aug 09, 2017, Chayya Bhargac wrote:
> I am trying to use polarizable forcefield ff02 for a protein with 1 Mg2+
> and 1 Ca2+ . I am trying to parametrize the Ca to create a .lib and .frcmod
> file.

It looks like the residue (unit) name for magnesium in your .lib file is
"MG2", whereas the residue name in the PDB file is "MG". You need to make
these the same.

You can use the "list" and "desc" commands in tleap to get more information
on what is loaded. Also, look carefully at *all* the output that tleap
provides, not just lines that say "FATAL" or "Error": this often provides
lots of important information about what is going wrong.


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Received on Wed Aug 09 2017 - 09:00:03 PDT
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