Dear Amber Users
I am tring to follow this tutorial
http://ambermd.org/tutorials/advanced/tutorial29/APR_section1.html
I copied the directory
*apr.tar.gz *
but python script failed with this error
Setting up the APR framework ...
Continue mode enabled. Checking previous simulations ...
pmemd.cuda is on.
Translational and rotational restraints will be imposed.
No conformational restraints applied.
Hydrogen mass repartitioning (HMR) is on.
You can use Ctrl+C to quit the program.
Traceback (most recent call last):
File "apr.py", line 1190, in <module>
main()
File "apr.py", line 1165, in main
this.run_setup()
File "apr.py", line 893, in run_setup
tleap_in = open('windows/a00/tleap.in','r')
IOError: [Errno 2] No such file or directory: 'windows/a00/tleap.in'
I have amber2020 installed on my cluster following changes i did in this
script
self.amber16 = 'no'
self.action1 = 'setup'
self.action2 = 'continue'
self.input_file = 'apr.in'
self.exe_path = '/home/cmadrid/amber20/bin/pmemd.cuda'
Please guide me why the tleap script not copied in the windows files
Looking forward to hearing from you.
Rehan
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed May 26 2021 - 15:00:02 PDT
