Soumya Mondal
Soumya Mondal
Hi developers, When I'm trying to train with schnet architecture model, I'm getting the following error (attached below). Here is my input file activation: tanh attn_activation: tanh dataset: Custom coord_files:...
Respected @AdriaPerezCulubret @MaciejMajew @giadefa @stefdoerr Sir, Thanks for your suggestions. For alanine-dipeptide, I have five backbone atoms C1 (ACE-1), N1 (ALA-2), CAA (ALA-2), C2 (ALA-2), N2 (NME-3), and selected their...
Hope you are fine and doing well. I have performed an umbrella sampling simulation using the center of mass distance (dz) between membrane and peptide. I have pulled the peptide...
Hope you are fine and doing well. I have performed a 500 ns long equilibrium MD simulation of alanine-dipeptide using GROMACS software. In GROMACS, the unit of force acting on...
Hi developers, can you help me to solve this issue pip install torch-scatter -f https://data.pyg.org/whl/torch-2.0.0+cu117.html Looking in links: https://data.pyg.org/whl/torch-2.0.0+cu117.html Collecting torch-scatter Downloading https://data.pyg.org/whl/torch-2.0.0%2Bcu117/torch_scatter-2.1.2%2Bpt20cu117-cp310-cp310-linux_x86_64.whl (10.1 MB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 10.1/10.1 MB 4.6 MB/s...
Hi developers. I hope you are fine. I'm a fourth-year PhD student from IIT Delhi. I've started working on ligand-binding to DNA using in GROMACS software. I've installed the cpptraj...
Hi @stefdoerr sir. I hope you are doing well. For TICA analysis of chignolin, I'm using the dihedral angle and pairwise distance as features. But I'm not getting the expected...
Hi developers, When I'm trying to train with schnet architecture model, I'm getting the following error. When I used graph-network I received the same error. How can I train schnet...