I am having difficulty generating RESP charges for a ligand - does anyone
know what I am doing wrong? I have proceeded as follows:
1. Optimise the ligand geometry using Gaussian03. My input line is as
follows:
#p opt hf/6-31G* Geom=Checkpoint NoSymm Pop=MK IOp(6/33=2,6/42=6)
This gives a list of about 5000 ESP fit centres, and I can generate a .esp
file which looks fine.
2. Run antechamber as follows:
antechamber -i file.log -fi gout -o file.prepin -fo prepi -c resp -nc -2
I don't get any error messages from this, but my .prepin file does not
contain any of the atoms, just dummy atoms. There seems to be a problem
with the .ac file ANTECHAMBER_AC.AC, which contains only this:
CHARGE -2.00 ( 0 )
Formula:
If in the first place when I run Gaussian on the ligand I pretend it has
zero charge (for example if I use antechamber to generate a Gaussian input
file and submit that), I do get a .prepin file, but the charges are all
wrong (i.e. magnitude up to 7.5).
Am I doing something wrong, or is there a problem in antechamber with
charged ligands?
My ligand coordinates are as follows:
C 0.9424 -0.0505 -2.4332
C 1.1055 -0.0641 -0.8649
C -0.1251 0.0046 1.2536
C -1.5720 0.0899 1.8035
O -0.2256 0.0053 -2.8330
O 1.9873 -0.0961 -3.0745
O 2.1868 -0.1312 -0.3151
O -1.6348 0.0922 3.0406
N -0.0468 0.0051 -0.1853
O -2.4892 0.1446 0.9805
H 0.4404 0.8364 1.6668
H 0.3359 -0.8925 1.6606
H -0.8999 0.0532 -0.6966
Thanks,
Chris
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Received on Wed Feb 20 2008 - 06:07:30 PST
