Bioinformatics.org
|
|
Research
|
Online databases
Online analysis tools
Online education tools
|
Development
|
|
Forums
|
News & Commentary
Jobs Forum (Career Center)
|
|
Ghemical: Molecular modelling - Message forums
|
|
|
|
Expanded view | Monitor forum | Save place
Message
|
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
|
|
Post a followup to this message:
You have to be to post a reply.
Thread view
|
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
|
|
|
|
|