Dear Amber Users!
Using leaprc.gaff force field, I am trying to parametrize an organic
ligand molecule that has +1 total charge due to the presence of an
extra proton compared to it's uncharged version.
Here is the error from antechamber:
Running: /home/enrico/amber22/bin/atomtype -i ANTECHAMBER_AC.AC0 -o
ANTECHAMBER_AC.AC -p gaff
Info: Total number of electrons: 151; net charge: 0
Info: The number of electrons is odd (151).
Please check the total charge (-nc flag) and spin multiplicity (-m flag).
Running: /home/enrico/amber22/bin/sqm -O -i sqm.in -o sqm.out
/home/enrico/amber22/bin/wrapped_progs/antechamber: Fatal Error!
Cannot properly run "/home/enrico/amber22/bin/sqm -O -i sqm.in -o sqm.out".
What is the total charge flag (-nc) and should it be manually modified
for the parametrization of the charged ligand in order to resolve such
an issue ?
Many thanks in advance
Cheers
Enrico
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Received on Thu Oct 06 2022 - 08:00:03 PDT
