Dear Users
I want to run Antechamber for an organic molecule consisting of 280 atoms,
which was optimized and assigned charges using the following parameters:
Initially, the molecule was optimized using:
*1*.%NProcShared=16
%mem=16GB
%chk=opt.chk
# opt b3lyp/6-31g geom=connectivity
Using output from *1, *I ran:
*2*.%NProcShared=16
%mem=16GB
%chk=opt2.chk
#p b3lyp/6-31+g(d,p) pop=MK iop(6/33=2, 6/42=6) nosymm
scf(xqc,maxcycle=9999)
Then using output log file of *2,* I ran:
*3*.%nprocshared=16
%mem=16GB
%chk=est_grid.chk
#p b3lyp/6-31+g(d,p) nosymm iop(6/33=2,6/42=6) scf=(xqc,maxcycle=9999)
pop(chelpg,regular)
Finally, I tried to run Antechamber using the final output log file with
the following command:
*antechamber -i est_grid.log -fi gout -o est_grid.mol2 -fo mol2 -c resp -nc
0 -m 1 -rn MOL*
However, I encountered the following warning messages:
Warning: atom type of C41 (cc) and C42 (cd) may be wrong.
Warning: atom type of C85 (cc) and C86 (cd) may be wrong.
Warning: atom type of C151 (cc) and C152 (cd) may be wrong.
Additionally, at the end of the process, I received this error:
/home/s/miniconda3/envs/AmberTools23/bin/wrapped_progs/antechamber: Fatal
Error!
Cannot properly run "/home/s/miniconda3/envs/AmberTools23/bin/respgen -i
ANTECHAMBER_RESP.AC -o ANTECHAMBER_RESP1.IN -f resp1 -e 1".
Could anyone help me resolve this issue? Any suggestions would be highly
appreciated.
Thanks!!
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Received on Wed Mar 26 2025 - 23:00:02 PDT
