[gmx-users] version 4 pdb2gmx with ffamber broken on Mac?
densign at mail.utexas.edu
Wed Jul 14 18:53:28 CEST 2010
>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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