Hi, I've been doing IBI on a 50:50 mixture of octane and benzene (topology attached), and I've had problems calculating RDFs with Votca 1.2.4 on our HPC cluster, compared to using 1.3_rc1 on my own computer (see attached RDFs). The spikes in the RDF from 1.2.4 are at the coarse-grained bond length. All the input files are identical.
I ran csg_dump --excl on both (see attached), and found that, in votca 1.2.4, I'm only getting exclusions for the first 100 octane molecules, while in votca 1.3_rc1, I'm getting exclusions for all the molecules. Since 1.2.4 is the only version installed on the HPC cluster, does anyone know of a way round this. Cheers, Tom -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To post to this group, send email to [email protected]. Visit this group at http://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
topol.top
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1.3_A-B.dist.new
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1.3_excl
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1.2.4_A-B.dist.new
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1.2.4_excl
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