Hello my name is Mario i just graduated from Strasbourg Master 2 chemoinformatics and i would like to use CP2K for QM/MM calculations on biomolecular systems.
The ultimate goal would be to simualte a system composed of water, a 54 amino acids protein and cationnic metals like : Cu2+ or Ni2+, Co2+ and Zn2+ to see if and how it forms a complex at different pH (im aware that i have to chose specific regions for QM and it would be a single system for each metal at each pH). Im already familiar with classical MD (used charmm36 FF with gromacs).
I wanted to use cp2k on my linux station so i follow this link : cp2k/INSTALL.md at master · cp2k/cp2k · GitHub and when i got the files on my station i used : ./install_cp2k_toolchain.sh
and i got this error: “ERROR: (./install_cp2k_toolchain.sh) CUDA enabled, please choose GPU architecture to compile for with --gpu-ver”
with --help i found out that i should specify --gpu-ver=XXX (with K20X, K40, K80, P100, V100 and no).
I have a nvidia 2080 TI on my station so im not sure what i should chose.
Im also not sure how it will work for prodcution runs because i will set up system , minimizations and equilibrations on my station but for productions i will use a GPU cluster with nvidia A40 cards (single nodes multi core).
I apologize for this long introduction and post.
Im looking forward to the topics we will discuss.