Dear Amber users,
I am getting the following error while running antechamber for the attached
ligand. Could you please help me to fix it.
Info: Bond types are assigned for valence state (1) with penalty (1). Total
number of electrons: 227; net charge: 0 INFO: Number of electrons is odd:
227 Please check the total charge (-nc flag) and spin multiplicity (-m
flag)
Running: /apps/chpc/chem/gpu/amber/18/bin/sqm -O -i sqm.in -o sqm.out
Error: cannot run "/apps/chpc/chem/gpu/amber/18/bin/sqm -O -i sqm.in -o
sqm.out" of bcc() in charge.c properly, exit
Thanking You
Ramesh
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- application/octet-stream attachment: lig1.mol2
Received on Sat Sep 07 2024 - 23:30:02 PDT
