On Mon, Mar 07, 2016, Arjun Narayanan wrote:
>
> I did "cpptraj -p ../complex_solv1.prmtop"
>
> When cpptraj starts up, I get the following errors:
>
> Error: Atom 8770 was assigned a lower molecule # than previous atom.
I think this whole thing can be resolved (and only resolved) by seeing the pdb
file you loaded into LEaP (along with the commands you gave to LEaP).
Something very odd is going on that is not captured by your description (in
words) of what you did.
Are all of first 574 residues in the same chain? If not, that is likely to be
the source of the problem. The HEM residue must immediately follow the chain
it is bonded to. [I'm just guessing here: we really need more information.]
...dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Mar 07 2016 - 09:00:05 PST
