Christoph Schran

icon indicating a website link https://www.fast-group.phy.cam.ac.uk/

icon company University of Cambridge icon location Cambridge, UK icon location Computational chemist interested in water and machine learning potentials.

Results 3 comments of Christoph Schran

Feature request: neural network potential training input printout

In principle, a good idea and probably not too difficult to implement. It's a rather specialist format though. I know of only two codes that support it (n2p2 and RuNNer)....

Feature request: neural network potential training input printout

Again, just a workaround, but you could use the DCD format + the mdtraj-reader in AML: ``` fn_in = 'cp2k-pos-1.dcd' fn_pdb = 'pos.pdb' frames = aml.read_frames_mdtraj(fn_in=fn_in, top=fn_pdb) structures = aml.Structures.from_frames(frames,...

Install Request: CP2K v2023.1 (latest version) [IN05824831]

Just checking: Is this version now available? I can't find it under `beta-modules` yet.