[gmx-users] version 4 pdb2gmx with ffamber broken on Mac?

Daniel Ensign densign at mail.utexas.edu
Wed Jul 14 18:53:28 CEST 2010

Justin wrote:

>Are you using the correct nomenclature for the terminal residues?  I
>know I've seen this happen if the first residue is not appropriately
>named NXXX.  Point #2 below:

No, I've got the right residue nomenclature. 

The problem was that I was using the wrong aminoacids.dat. We're using
a modified version of ffamber03, and a peculiar dolt (me) neglected to
fully install the ffamberXX files ... like the modified aminoacids.dat.


Tu ne cede malis, sed contra audentior ito. -- Virgil

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