On Thu, Apr 07, 2011, MD wrote:
>
> I get a .pdb from Gromacs, the .pdb is 4x4x1.1 water and the density is
> OK (about 1g/cc), but when i load this .pdb to leap, it said 'created a
> new atom named: HW1 within residue: .R<SOL 226>'
Water residues in Amber are named "WAT" (or "HOH" to follow the pdb standard).
You could just edit the gromacs pdb file, or add an entry to the addPdbResMap
section of your leaprc file to have LEaP do the translation.
...dac
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Received on Thu Apr 07 2011 - 06:30:04 PDT
