A web interface for MOPAC
The calculation itself is performed on the server, and when it is ready
this may take several minutes to about one hour), the submitter automatically
gets an e-mail with the results. At the same time, an e-mail with details of
the calculation is send to the company's quantum chemistry specialist for
inspection, if needed. As such, researchers can perform quantum chemical
calculations (for obtaining heats of reaction, dipole moments, etc..) without
having to contact a specialist (and without having to wait for him/her),
whereas the specialist can inspect the calculations and contact the submitter
if something is wrong.
This web interface was developed after an
incident where a researcher had spend three weeks trying to synthesize a
molecule, and it had become clear that a few simple MOPAC calculations would
have shown him that the reaction was thermodynamically impossible.
Remark that analogous
web-interfaces can be constructed for most quantum-chemical packages, such as
DMol, ADF, etc.., as these use batch processing and input
files.
Computer Chemistry Consultancy, June 2001
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