PhD in Theoretical Chemistry. Worked as cGMP Process Chemist, Molecular Modeller, Computational Chemist, Material Scientist, Bioinformatician & Data Scientist.
- Hamburg,Deutschland.
- @drjameschums
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smash_pcm_1.0
smash_pcm_1.0 Publicforked from CMSI SMASH dev 2.30, using this repo to try and incorporate ddpcm, nothing is working, this is just holding the code for me whilst i work on it. I do NOT own any of this code, its very …
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james_database
james_database PublicAWK, bash scripts and some C to create database for Linux Server
C
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smash2.3win11
smash2.3win11 Publicvisual studio 2022 and intel OneAPI using smash2.30develop -does not compile, but sorts of works with Equation.com gfortran/mpi things in windows, lapack installation is a fiddly
Fortran
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ddPCM
ddPCM PublicForked from filippolipparini/ddPCM
A fast domain decomposition based implementation of the COSMO solvation model
Fortran
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