Hi,
I have some problems to parametrize the perchlorate anion.
I did the following things:
antechamber -i <name>.pdb -fi pdb -o <name>.com -fo gcrt (Gaussian input)
antechamber -i <name.log>-fi gout -o <name.mol2> -fo mol2 -c resp -nc -1 -m 1 -j full
antechamber -i <name.mol2> -fi mol2 -o <name.prepin> -fo prepi -j full
parmchk -i <name.prepin> -f prepi -o <name.frcmod> -j full
At this point I obtained a frcmod file that is not useful to create a parmtop file
remark goes here
MASS
O1 0.000 0.000 ATTN, need revision
Cl1 0.000 0.000 ATTN, need revision
O3 0.000 0.000 ATTN, need revision
O4 0.000 0.000 ATTN, need revision
O2 16.000 0.434 same as o
BOND
O1-Cl1 0.00 0.000 ATTN, need revision
Cl1-O3 0.00 0.000 ATTN, need revision
Cl1-O4 0.00 0.000 ATTN, need revision
Cl1-O2 0.00 0.000 ATTN, need revision
ANGLE
O1-Cl1-O3 0.000 0.000 ATTN, need revision
O1-Cl1-O4 0.000 0.000 ATTN, need revision
O1-Cl1-O2 0.000 0.000 ATTN, need revision
O3-Cl1-O4 0.000 0.000 ATTN, need revision
O3-Cl1-O2 0.000 0.000 ATTN, need revision
O4-Cl1-O2 0.000 0.000 ATTN, need revision
DIHE
IMPROPER
NONBON
O1 0.0000 0.0000 ATTN, need revision
Cl1 0.0000 0.0000 ATTN, need revision
O3 0.0000 0.0000 ATTN, need revision
O4 0.0000 0.0000 ATTN, need revision
O2 1.6612 0.2100 same as o
Thank you
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Received on Fri Jan 21 2011 - 08:00:07 PST
