Closed Clare-xiong closed 1 year ago
can you provide your complete command line?
My comand line is martinize2 -f 5oqv.pdb -ff martini303v.partition -x CG.pdb -o topol.top -dssp deep -elastic -merge A,B,C,D,E,F,G,H,I
There is no force-field called martini303v.partition
in the library and the -dssp
program has to be called dssp see bug #506
I download the Martini 3 open-beta version, and it has a file named martini303v.partition, this force-field was used in the tutorial.
@Clare-xiong the open-beta tutorials are outdated. Please have a look at the more recent tutorials or book chapters on this matter. Unfortunately, we do not have the capacity to guide you step by step on how to utilise Martini protein simulations. Thus I transfer this issue to a discussion.
I use Git Bash on a Windows operating system. When I specify a force field, such as -ff martini303v.partition, I receive an error message:File "D:\program\Anaconda3\Scripts\martinize2", line 558, in entry raise ValueError('Unknown force field "{}".'.format(args.to_ff)) ValueError: Unknown force field "martini303v.partition". When I do not specify a force field and use the default one, I receive this error message: Traceback (most recent call last): File "D:\program\Anaconda3\Scripts\martinize2", line 818, in
entry()
File "D:\program\Anaconda3\Scripts\martinize2", line 645, in entry
AnnotateDSSP(executable=args.dssp, savedir='.').run_system(system)
File "D:\program\Anaconda3\lib\site-packages\vermouth\processors\processor.py", line 37, in run_system
mols.append(self.run_molecule(molecule))
File "D:\program\Anaconda3\lib\site-packages\vermouth\dssp\dssp.py", line 470, in run_molecule
annotate_dssp(molecule, self.executable, self.savedir)
File "D:\program\Anaconda3\lib\site-packages\vermouth\dssp\dssp.py", line 301, in annotate_dssp
secstructs = run_dssp(system, executable, savefile)
File "D:\program\Anaconda3\lib\site-packages\vermouth\dssp\dssp.py", line 197, in run_dssp
process = subprocess.run(["dssp", "--version"], stdout=subprocess.PIPE, stderr=subprocess.PIPE)
File "D:\program\Anaconda3\lib\subprocess.py", line 505, in run
with Popen(*popenargs, **kwargs) as process:
File "D:\program\Anaconda3\lib\subprocess.py", line 951, in init
self._execute_child(args, executable, preexec_fn, close_fds,
File "D:\program\Anaconda3\lib\subprocess.py", line 1420, in _execute_child
hp, ht, pid, tid = _winapi.CreateProcess(executable, args,
FileNotFoundError: [WinError 2] ϵͳ▒Ҳ▒▒▒ָ▒▒▒▒▒ļ▒▒▒
How can I solve this problem?