I am generating conformers from SMILES string using OpenBabel. The shell script looks something like:
obabel -:"C=C(C)C(=O)OCCN(C)C" -O test_.pdb --gen3D -d
obabel test_.pdb -O conf_op.xyz --conformer --nconf 30 --score rmsd --writeconformers
I am wondering how I can get more significant digits in my conformer search. Right now, the output has 6 significant digits. I would like to send this up to 12 if possible.
This is how it looks like:
26
test_.pdb
C 3.58931 -1.28578 2.90344
C 4.15221 -0.82944 1.59187
C 4.95274 -1.60633 0.84210
C 3.75510 0.55018 1.18604
Is there a way to increase accuracy? Any advice would be appreciated.