On Sun, Apr 05, 2020, DHEERAJ CHITARA wrote:
> *PrmtopError: Inconsistent charge definition for atom 1!*
> Error occured on rank 2.
> Exiting. All files have been retained.
Since all the files have been retained, use parmed to examine each of
the prmtop files you have, especially for atom 1. Does anything look
odd? Presumably, atom 1 is probably the same in the complex and
receptor prmtops: does it indeed have the same charge in both?
A general rule: if you are seeing problems, run the non-MPI versions of
everything, since that can help in giving better error messages.
....dac
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Received on Sun Apr 05 2020 - 18:30:02 PDT
