[AMBER] Umbrella Sampling error

From: Rana Rehan Khalid <ray.binm.gmail.com>
Date: Wed, 26 May 2021 17:56:12 -0400

Dear Amber Users

I am tring to follow this tutorial

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>
  File "apr.py", line 1165, in main
  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
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.
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Received on Wed May 26 2021 - 15:00:02 PDT
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