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Ghemical: Molecular modelling - Message forums

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Wrong results when submitting MOPAC optimization under Ghemical
Submitted by Pietro Amodeo; posted on Thursday, May 12, 2011
My current installation of Ghemical/Mopac was performed through Fedora Core 14 packages. Presently installed packages are (but problems arose also with previous versions): ghemical-2.99.2-16.fc14.x86_64 libghemical-2.99.1-17.fc14.x86_64 libghemical-devel-2.99.1-17.fc14.x86_64 mopac7-1.15-9.fc14.x86_64 mopac7-devel-1.15-9.fc14.x86_64 mopac7-libs-1.15-9.fc14.x86_64 Optimizations run flawlessly in MM or QM/MPQC setups. However, when using any MOPAC parametrization, structures are heavily and increasingly distorted from the first opt. step. Nevertheless, if the MOPAC input file FOR005 produced by ghemical is used for a standalone (i.e. command-line) run of MOPAC, the output looks quite reasonable and also the symmetry of the initial structure is correctly recognized and assigned. Best, Pietro



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Wrong results when submitting MOPAC optimization under Ghemical
Submitted by Pietro Amodeo; posted on Thursday, May 12, 2011
My current installation of Ghemical/Mopac was performed through Fedora Core 14 packages. Presently installed packages are (but problems arose also with previous versions): ghemical-2.99.2-16.fc14.x86_64 libghemical-2.99.1-17.fc14.x86_64 libghemical-devel-2.99.1-17.fc14.x86_64 mopac7-1.15-9.fc14.x86_64 mopac7-devel-1.15-9.fc14.x86_64 mopac7-libs-1.15-9.fc14.x86_64 Optimizations run flawlessly in MM or QM/MPQC setups. However, when using any MOPAC parametrization, structures are heavily and increasingly distorted from the first opt. step. Nevertheless, if the MOPAC input file FOR005 produced by ghemical is used for a standalone (i.e. command-line) run of MOPAC, the output looks quite reasonable and also the symmetry of the initial structure is correctly recognized and assigned. Best, Pietro

 

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