fragment files for dodecane
- mostafa.razavi
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6 years 7 months ago #410
by mostafa.razavi
Hi everyone,
I used the library_setup.py script to create the species1 folder for dodecane. The species1 folder created is ~300 MB which is huge compared to Cassandra examples. Is this normal, or does it mean that my (attached) input file might be incorrect. Most of the space is taken by frag?.dat files (~30 MB), so I only included the first few lines of these files in the attached zip file.
Thank you,
-Mostafa
.
I used the library_setup.py script to create the species1 folder for dodecane. The species1 folder created is ~300 MB which is huge compared to Cassandra examples. Is this normal, or does it mean that my (attached) input file might be incorrect. Most of the space is taken by frag?.dat files (~30 MB), so I only included the first few lines of these files in the attached zip file.
Thank you,
-Mostafa
.
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- emarin
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6 years 7 months ago #414
by emarin
Hello Mostafa,
The fragment libraries contained in the examples directories contain just a subset of the configurations present in a "complete" fragment library. If you didn't change anything in the library_setup.py script, the "complete" fragment library (i.e. the frag?.dat files) should include 100,000 different configurations for each fragment. As a result, each of these files will be large when compared to those included in the examples.
The fragment libraries contained in the examples directories contain just a subset of the configurations present in a "complete" fragment library. If you didn't change anything in the library_setup.py script, the "complete" fragment library (i.e. the frag?.dat files) should include 100,000 different configurations for each fragment. As a result, each of these files will be large when compared to those included in the examples.
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- mostafa.razavi
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6 years 7 months ago #415
by mostafa.razavi
Thank you for your response. I need to run a series of NVT simulations at different temperatures and densities. I realized that fragment libraries are created at a specific temperature, but they are density independent. Is it safe to create only one fragment library at an arbitrary temperature and use it for all NVT simulations with different temperatures and densities?
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- jshah
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