On Mon, Jun 12, 2017, Dr. Robert Molt wrote:
> saveamberparm CAT inpcrd prmtop
Above is backwards: prmtop should come before inpcrd.
If that is not the problem, use a text editor to look at your inpcrd file
that you give to sander. If the problem is not obvious, try to make a
small example that illustrates the problem, and post the prmtop and inpcrd
files that you get.
> AMOEBA_get_ucell_info: UNIT_CELL_PARAMETERS missing
As you seem to have figured out, the error really has nothing to do per se
with AMOEBA. The code gets to this message when it fails to correctly
parse the inpcrd file. So, there is something wrong with the format of
you coordinate file, but I don't think we have enough info to figure out
what (unless indeed you used the wrong saveAmberParm command.)
....dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Jun 12 2017 - 17:30:04 PDT
