Ieremie Ioan

Results 13 comments of Ieremie Ioan

You need to install the dependecies

Any update on installing this on M1 macbooks?

> Any update on installing this on M1 macbooks? After two days of banging my head, I managed to install it on my M1 MacBook Pro: Follow the instructions from:...

After two days of banging my head, I managed to install it on my M1 MacBook Pro: Follow the instructions from: https://pymesh.readthedocs.io/en/latest/installation.html 1. Install the third party dependencies using Macports,...

Hi @milot-mirdita, thanks for the quick reply! I am not creating a new substitution matrix. I am using the default parameters. Increasing the k-mer size seems intuitive, I'll try that....

Hi @milot-mirdita. I've done a parameter search over the kmer length and number of kmers. It seems that for small alphabets there is a need for a higher number of...

Thanks for the response @milot-mirdita. I've explored that parameter too. It seems that Kmer length: 25 | Nr kmers: 160 works the best for small alphabets. I'll see if using...

Probably the best fix is using the atom RADII values used in calculating the atom's distance to surface. The dictionary there covers all the possible atom types (as used in...

Hi @tomerco4, that would fix the problem, but it would give a RADII value of 2 to all unknown atom types. However there is a complete radii dict used in...

> We no longer actively develop MPI, while still testing it. Also we did not implement MPI support for GPU usage. It is likely more effective to manually split the...