Dear AMBER users,
I am trying to replicate the AMBER Advanced Thermodynamic Integration
tutorial,
Link: https://ambermd.org/tutorials/advanced/tutorial39/index.php
I am in /rbfe/ folder where input file is present and results, CDK2. I have
loaded necessary modules to activate FE_workflow, but after typing
"setup_fe", I am getting the following error:
*/apps/scratch/compile/amber22-gpu/amber22_src/FE-Workflow/bin/function-read_input.sh:
line 15: declare: -n: invalid optiondeclare: usage: declare [-aAfFgilrtux]
[-p] [name[=value]
...]/apps/scratch/compile/amber22-gpu/amber22_src/FE-Workflow/bin/function-read_input.sh:
line 15: declare: -n: invalid optiondeclare: usage: declare [-aAfFgilrtux]
[-p] [name[=value]
...]/apps/scratch/compile/amber22-gpu/amber22_src/FE-Workflow/bin/function-read_input.sh:
line 15: declare: -n: invalid optiondeclare: usage: declare [-aAfFgilrtux]
[-p] [name[=value] ...] Auto generated lambda schedule...Traceback (most
recent call last): File "gen_lambda.py", line 6, in <module> nlam =
sys.argv[1]; nlam = int (nlam)IndexError: list index out of range*
* The following lambda schedule will be usedScript currently supports only
"unified" protocol*
I am unable to figure it out.
Your suggestiosn would be highly appreciated.
Thanks & Regards
Kankana Bhattacharjee
Ph.D. Scholar
Department of Chemistry
Ashoka University
Sonipat, Haryana
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon May 27 2024 - 03:00:02 PDT
