Subject: Ligand Parameterization
Hi,
I am using Amber18 to parameterize ligand through Antechamber. I get the following error:Error: cannot run "/cm/shared/apps/Amber-18/amber18/bin/sqm -O -i sqm.in -o sqm.out" of bcc() in charge.c properly, exit
Following Amber mailing list, I tried: sqm -O -i sqm.in -o sqm.out
sqm.out file says: QM ATOM VALIDATION: nquant has a value of 0
which is bigger than natom of 0. Need 0 < nquant <= natom.
SANDER BOMB in subroutine validate_qm_atoms
nquant illegal
Need 0 < nquant <= natom
Ligand file is attached here with. Kindly advice!
Kind Regards,Hira
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Received on Thu Jun 13 2019 - 06:00:03 PDT
