jameschums
PhD in Theoretical Chemistry. Worked as cGMP Process Chemist, Molecular Modeller, Computational Chemist, Material Scientist, Bioinformatician & Data Scientist.
Hamburg,Deutschland.
Pinned Repositories
ddPCM
A fast domain decomposition based implementation of the COSMO solvation model
james_database
AWK, bash scripts and some C to create database for Linux Server
smash2.3win11
visual studio 2022 and intel OneAPI using smash2.30develop
smash_pcm_1.0
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.
jameschums's Repositories
jameschums/smash_pcm_1.0
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.
jameschums/ddPCM
A fast domain decomposition based implementation of the COSMO solvation model
jameschums/james_database
AWK, bash scripts and some C to create database for Linux Server
jameschums/smash2.3win11
visual studio 2022 and intel OneAPI using smash2.30develop