Jiang-Lu-CAS comments

Repositories
Issues
Comments

Results 4 comments of


                                            Jiang-Lu-CAS

Tutorial error in the "water/nvt" process (nvt_grompp.log: Fatal error: Invalid atom number 3780 in indexfile)

> I encountered the same problem. It seems that the implementation of the path to the index file provided for the water system in `prepare_dual_topology.py` is incorrect. For example, in...

Error in running runall.sh with GROMACS2021

> After looking more carefully at the files. I realized that the error occurred due to GROMACS trying to run using more OpenMP threads that I have access to in...

Error in running runall.sh with GROMACS2021

> export OMP_NUM_THREADS @pcardonap Thanks.

bug in "intro_to_chemvae.ipynb"

You're right, thank you for your suggestion.