Name: James Robinson
Type: User
Bio: PhD in Theoretical Chemistry. Worked as cGMP Process Chemist, Molecular Modeller, Computational Chemist, Material Scientist, Bioinformatician & Data Scientist.
Twitter: drjameschums
Location: Hamburg,Deutschland.
James Robinson's Projects
A fast domain decomposition based implementation of the COSMO solvation model
AWK, bash scripts and some C to create database for Linux Server
visual 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
forked 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 good fortran mind you. However, 2 electron integrals are complex and this will take ages.