Dear Urers,
I am using antechamber for generating atomic charges and parameters for a
ligand(Net charge is -4) molecules by the following command:
antechamber -i Mol_red5.pdb -fi pdb -o Mol_red5.mol2 -fo mol2 -c bcc -s 2
-nc -4
after funning this i am getting following error message:
Running: /home/atul_jaiswal/AMBER16/amber16/bin/bondtype -j full -i
ANTECHAMBER_BOND_TYPE.AC0 -o ANTECHAMBER_BOND_TYPE.AC -f ac
Running: /home/atul_jaiswal/AMBER16/amber16/bin/atomtype -i
ANTECHAMBER_AC.AC0 -o ANTECHAMBER_AC.AC -p gaff
Total number of electrons: 422; net charge: -4
Running: /home/atul_jaiswal/AMBER16/amber16/bin/sqm -O -i sqm.in -o sqm.out
Error: cannot run "/home/atul_jaiswal/AMBER16/amber16/bin/sqm -O -i sqm.in
-o sqm.out" of bcc() in charge.c properly, exit
Please help me out with this.
*Atul Kuamr jaiswal*
Research Scholar
School of Computational and Integrative Sciences
Centre for Computational Biology and Bioinformatics (CCBB)
JNU,New Delhi
India.
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Received on Thu Aug 18 2016 - 12:00:02 PDT
