Hi All,
I wonder whether following procedure is doable within CDK..
Read a SDF file and write a gamess input file (i know I can write a gaussian
input file) - CDK
Call gamess to run an optimization (using separate java code)
Read in optimized geometry and (electrostatic potentials) from gamess log file
-- at least geometry- CDK
Add a proton (3D coordinates) to a specified atom - CDK
Write a new gamess input file -CDK
Reoptimize (Separate java code)
Is this doable either with gaussian or gamess read write operations within CDK??
Thanks.
Lochana
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