I am trying to set up a membrane protein simulation system in HTMD 2.8.9. However, I am not able to get the parameter files needed to run a CHARMM simulation. Is there a sample notebook that I can find in the tutorial? Alternatively, any advice would be very helpful.
the error message:
Traceback (most recent call last):
File "/home/hassan/miniconda3/envs/htmd/bin/acemd", line 10, in
sys.exit(_acemd_cli())
File "/home/hassan/miniconda3/envs/htmd/lib/python3.10/site-packages/acemd/acemd.py", line 111, in _acemd_cli
acemd(
File "/home/hassan/miniconda3/envs/htmd/lib/python3.10/site-packages/acemd/acemd.py", line 224, in acemd
system, simulation, mol, extforces = setup_acemd(
File "/home/hassan/miniconda3/envs/htmd/lib/python3.10/site-packages/acemd/acemd.py", line 547, in setup_acemd
raise RuntimeError(
RuntimeError: Parameters are required for CHARMM simulations. Please pass them in the input.yaml file or with the par ameters argument.
I am trying to set up a membrane protein simulation system in HTMD 2.8.9. However, I am not able to get the parameter files needed to run a CHARMM simulation. Is there a sample notebook that I can find in the tutorial? Alternatively, any advice would be very helpful.
the error message:
Traceback (most recent call last):
File "/home/hassan/miniconda3/envs/htmd/bin/acemd", line 10, in
sys.exit(_acemd_cli())
File "/home/hassan/miniconda3/envs/htmd/lib/python3.10/site-packages/acemd/acemd.py", line 111, in _acemd_cli
acemd(
File "/home/hassan/miniconda3/envs/htmd/lib/python3.10/site-packages/acemd/acemd.py", line 224, in acemd
system, simulation, mol, extforces = setup_acemd(
File "/home/hassan/miniconda3/envs/htmd/lib/python3.10/site-packages/acemd/acemd.py", line 547, in setup_acemd
raise RuntimeError(
RuntimeError: Parameters are required for CHARMM simulations. Please pass them in the input.yaml file or with the
par ametersargument.