On Mon, Oct 13, 2014, Hirdesh Kumar wrote:
> I am using PMEMD in AMBER 14 to simulate my protein ligand complex. After
> equilibration, I am trying to generate the pdb file using ambpdb command.
> But it shows error:
> ATOMS DO NOT MATCH BETWEEN PARM AND MIN FILES 46946 0..
You don't say what arguments you gave to ambpdb. The number of atoms
is the first integer at the top of the prmtop file, and the first integer
at the top of the restart file. You can check manually to see if those
are the same.
If I had to guess (based on very limited information), you may have tried
to use a trajectory file (rather than a restart file) as input to ambpdb.
This will work for cpptraj but not for ambpdb.
....dac
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Received on Mon Oct 13 2014 - 13:30:03 PDT
