Search This Blog

Thursday, May 18, 2006

Massive changes in input files

Imagine, you have to change basis set in 10 files. It is a lot of work. Not really, sed will be your friend. For example, I would like to change 6-31+G(d) into 6-311++G(2d,p) basis set in Gaussian, so I did:
sed -i.bak *.com -e " s/6-31+G(d)/6-311++G(2d,p)/"
. This command created backup of my file. If you would like to change the level of theory in gamess you should write:
sed scf.inp =e "s/scftyp=rhf/scftyp=rhf mplevl=2/" > mp2.inp
Of course you can change much more thinks in any of quantum chemical program.
Post a Comment