Dear amber users,
I am trying RESP charge fitting using
ANTECHAMBER for HCA2( PDB id: 2CBA). I have used gaussian09 to
generate the .esp file. Now
when I'm trying to generate .prepin file for LEAP (AMBER 12)
using command -
antechamber -i name_ini.esp -fi gesp -o name.prepin -fo prepi -c resp
-s 2 -rn name -at amber -nc 1
the output given is like the following-
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 HCA ---
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
I
Two files are generated in that directory (
ANTECHAMBER_BOND_TYPE.AC0, ATOMTYPE.INF).
I have not been able to identify the problem.Please help me in setting this up.
Tanmoy
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Received on Tue Oct 01 2013 - 08:30:04 PDT
