Hi Marc,
Thanks for the report. Sadly I am not using Mac, nor have I an accessible machine to try to look into it. Can you elaborate on what the boost compilation error is?
I am glad that it seems to work using the setup.py script. I added the opm/ppm code now, so you might want to check that out as an alternative to memembed.
Cheers,
Stephan Schott Verdugo
Biochemist
Computational Biophysical Chemistry
Institut für Bio- und Geowissenschaften / Bioinformatik (IBG-4)
Forschungszentrum Jülich GmbH
Wilhelm-Johnen-Straße, 52425 Jülich
Germany
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Forschungszentrum Jülich GmbH
52425 Jülich
Sitz der Gesellschaft: Jülich
Eingetragen im Handelsregister des Amtsgerichts Düren Nr. HR B 3498
Vorsitzender des Aufsichtsrats: MinDir Stefan Müller
Geschäftsführung: Prof. Dr. Astrid Lambrecht (Vorsitzende),
Karsten Beneke (stellv. Vorsitzender), Dr. Ir. Pieter Jansens
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El mié, 22 may 2024 a la(s) 3:50 p.m., Marc Ciruela Jardí via AMBER (amber.ambermd.org<mailto:amber.ambermd.org>) escribió:
Dear Amber users,
I have been trying to install Amber24 on a M3 Mac and found several problems in my way that I wanted to share here in case it may be useful to somebody else.
There has been previous chatter about the boost library. Indeed, I have not been able to install it so it is used by the compiler, even if I tried installing it with brew too. However, previous messages I have seen in the archive noted that this supposed a problem for moft and disabling it could allow to compile the rest of Amber suite. In my case, boost was actually a problem for packmol-memgen, specifically memembed and disabling packmol-memgen allowed the compilation of the rest of Amber24. Now I still have to try to install the parallel version.
As a frequent user of packmol-memgen this was rather unconvenient, even more because I had previously tried to use the ambertools23 version in conda and failed because packmol did not recognize “amber_ter_preserve” (note: Today this is already solved with version 2024.2.9 of packmol-memgen present in the current version of ambertools23 in conda). With this in mind, I tried to install packmol-memgen separately using the setup.py script in its source folder. An error raised again complaining about the boost library but the installation completed and packmol-memgen seems to work. I supose that the memembed utility may not work and therefore proteins should already be preoriented but for now, the tests I have done worked properly.
Anyway, this is how I was able to install Amber24 and Packmol-memgen in an M3 Mac. I would like to ask if someone has been able to solve this and install memembed too.
Thanks,
Marc Ciruela Jardí
PhD Student
Laboratori de Medicina Computacional
Unitat de Bioestadística
Universitat Autònoma de Barcelona
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Forschungszentrum Jülich GmbH
52425 Jülich
Sitz der Gesellschaft: Jülich
Eingetragen im Handelsregister des Amtsgerichts Düren Nr. HR B 3498
Vorsitzender des Aufsichtsrats: MinDir Stefan Müller
Geschäftsführung: Prof. Dr. Astrid Lambrecht (Vorsitzende),
Karsten Beneke (stellv. Vorsitzender), Dr. Ir. Pieter Jansens
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------------------------------------------------------------------------------------------------
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Forschungszentrum Jülich GmbH
52425 Jülich
Sitz der Gesellschaft: Jülich
Eingetragen im Handelsregister des Amtsgerichts Düren Nr. HR B 3498
Vorsitzender des Aufsichtsrats: MinDir Stefan Müller
Geschäftsführung: Prof. Dr. Astrid Lambrecht (Vorsitzende),
Karsten Beneke (stellv. Vorsitzender), Dr. Ir. Pieter Jansens
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AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri May 24 2024 - 08:30:02 PDT
