Dear Amber users,
I am trying to fit resp charges to HCA2(
pdb code 2CBA) using antechamber. I have generated the Final.esp file
from gaussian 09. Now when I am
giving the following command
antechamber -i HCA_final.esp -fi gesp -o HCA.prepin -fo prepi -c resp
-s 2 -rn HCA
-at amber -nc 2
the output looks like.............
Info: the atom number exceeds the MAXATOM, reallocate memory automatically
Info: the bond number exceeds MAXBOND, reallocate memory automatically
Info: the atom number exceeds the MAXATOM, reallocate memory automatically
Info: the actual number of rings (810) exceeds the defaut ring size
(500), reallocate memory automatically
For atom[725]:O137, the best APS is not zero, bonds involved by this
atom are frozen
For atom[746]:O139, the best APS is not zero, bonds involved by this
atom are frozen
For atom[929]:O175, the best APS is not zero, bonds involved by this
atom are frozen
For atom[2060]:Zn1, the best APS is not zero, bonds involved by this
atom are frozen
---Judge bond type for Residue 1 with ID of 1 and Name of MOL ---
Error: cannot run "/usr/local/AMBER12/amber12/bin/bondtype -j full -i
ANTECHAMBER_BOND_TYPE.AC0 -o ANTECHAMBER_BOND_TYPE.AC -f ac" in
judgebondtype() of antechamber.c properly, exit
and another interesting fact is , in the programme generated
"ANTECHAMBER_BOND_TYPE.AC0 " file the whole bond type column
comprises
only zero. It may be the reason behind the programme termination. Now
I don't know
how to fix this. Please help me.
Tanmoy Paul
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Received on Wed Oct 02 2013 - 06:00:05 PDT
