On Tue, May 15, 2018, Rodrigo Gallindo-Murillo wrote:
>
> The program ends with:
> raise PrmtopError('Complex natom != receptor natom + ligand natom')
> PrmtopError: Complex natom != receptor natom + ligand natom
> Exiting. All files have been retained.
Hi Rodrigo: It is somewhat characteristic of many Amber Tools that
error messages are less informative than they could be. A simple first
step would be to go to $AMBERHOME/AmberTools/src/mmpbsa_py/MMPBSA_mods
and edit the parm_setup.py script, and around line 876. Before raising
the PrmtopError exception, print out the values of
self.receptor_prmtop.ptr('natom')
self.ligand_prmtop.ptr('natom')
self.complex_prmtop.ptr('natom')
and see if that provides some clue, compared to what you are getting by
manually looking at the files.
....dac
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Received on Wed May 16 2018 - 06:00:07 PDT
