📅 2013-May-12 ⬩ ✍️ Ashwin Nanjappa ⬩ 🏷️ obminimize, open babel ⬩ 📚 Archive
The obminimize program that ships with Open Babel can be used to minimize the energy of a molecule and write the minimized molecule to a file.
To minimize the energy of a molecule named foo.sdf:
$ obminimize foo.sdf
To minimize the energy and write the minimized molecule to a file:
$ obminimize -o sdf foo.sdf > out.sdf
Use the -o parameter to specify the output file format and redirect the output to write the output file.
Tried with: Open Babel 2.3.0 and Ubuntu 12.04 LTS