Hello to the creators and contributors of CALVADOS.
First of all, thank you for your hard work for making such an amazing engine, I really enjoyed using CALVADOS.
I am currently trying to run a system that consists of proteins and RNAs with the proteins are modeled using MDP, and I'm wondering if it is possible to add phosphorylation sites to the MDP?
I tried modifying the residues csv file to incorporate the values of SEP and TPO from residues_pCALVADOS2.csv, then I modified the pdb by changing the target residues name from SER to SEP. I was hoping it will work but apparently the resname SEP is not recognised. Attached below is the error message I got:
Traceback (most recent call last):
File "/project/user/CALVADOS/examples/slab_IDR/PP12/run.py", line 16, in
sim.run(path=path,fconfig=fconfig,fcomponents=fcomponents)
File "/home/user/.conda/envs/calvados/lib/python3.10/site-packages/calvados/sim.py", line 648, in run
mysim.build_system()
File "/home/user/.conda/envs/calvados/lib/python3.10/site-packages/calvados/sim.py", line 149, in build_system
self.make_components()
File "/home/user/.conda/envs/calvados/lib/python3.10/site-packages/calvados/sim.py", line 87, in make_components
comp.calc_properties(pH=self.pH, verbose=self.verbose, comp_setup=comp_setup)
File "/home/user/.conda/envs/calvados/lib/python3.10/site-packages/calvados/components.py", line 171, in calc_properties
super().calc_properties(pH=pH, verbose=verbose)
File "/home/chsiuae/.conda/envs/calvados/lib/python3.10/site-packages/calvados/components.py", line 46, in calc_properties
self.calc_comp_seq()
File "/home/user/.conda/envs/calvados/lib/python3.10/site-packages/calvados/components.py", line 36, in calc_comp_seq
self.seq, self.n_termini, self.c_termini = seq_from_pdb(f'{self.pdb_folder}/{self.name}.pdb')
File "/home/chsiuae/.conda/envs/calvados/lib/python3.10/site-packages/calvados/sequence.py", line 58, in seq_from_pdb
res1 = convert_aa_code(res)
File "/home/user/.conda/envs/calvados/lib/python3.10/site-packages/MDAnalysis/lib/util.py", line 1447, in convert_aa_code
raise ValueError(errmsg) from None
ValueError: No conversion for SEP found (1 letter -> 3 letter or 3/4 letter -> 1 letter)
So I am out here looking for help or suggestions that would make this happen. Thank you all for your time in advance.
Hello to the creators and contributors of CALVADOS.
First of all, thank you for your hard work for making such an amazing engine, I really enjoyed using CALVADOS.
I am currently trying to run a system that consists of proteins and RNAs with the proteins are modeled using MDP, and I'm wondering if it is possible to add phosphorylation sites to the MDP?
I tried modifying the residues csv file to incorporate the values of SEP and TPO from residues_pCALVADOS2.csv, then I modified the pdb by changing the target residues name from SER to SEP. I was hoping it will work but apparently the resname SEP is not recognised. Attached below is the error message I got:
Traceback (most recent call last):
File "/project/user/CALVADOS/examples/slab_IDR/PP12/run.py", line 16, in
sim.run(path=path,fconfig=fconfig,fcomponents=fcomponents)
File "/home/user/.conda/envs/calvados/lib/python3.10/site-packages/calvados/sim.py", line 648, in run
mysim.build_system()
File "/home/user/.conda/envs/calvados/lib/python3.10/site-packages/calvados/sim.py", line 149, in build_system
self.make_components()
File "/home/user/.conda/envs/calvados/lib/python3.10/site-packages/calvados/sim.py", line 87, in make_components
comp.calc_properties(pH=self.pH, verbose=self.verbose, comp_setup=comp_setup)
File "/home/user/.conda/envs/calvados/lib/python3.10/site-packages/calvados/components.py", line 171, in calc_properties
super().calc_properties(pH=pH, verbose=verbose)
File "/home/chsiuae/.conda/envs/calvados/lib/python3.10/site-packages/calvados/components.py", line 46, in calc_properties
self.calc_comp_seq()
File "/home/user/.conda/envs/calvados/lib/python3.10/site-packages/calvados/components.py", line 36, in calc_comp_seq
self.seq, self.n_termini, self.c_termini = seq_from_pdb(f'{self.pdb_folder}/{self.name}.pdb')
File "/home/chsiuae/.conda/envs/calvados/lib/python3.10/site-packages/calvados/sequence.py", line 58, in seq_from_pdb
res1 = convert_aa_code(res)
File "/home/user/.conda/envs/calvados/lib/python3.10/site-packages/MDAnalysis/lib/util.py", line 1447, in convert_aa_code
raise ValueError(errmsg) from None
ValueError: No conversion for SEP found (1 letter -> 3 letter or 3/4 letter -> 1 letter)
So I am out here looking for help or suggestions that would make this happen. Thank you all for your time in advance.