This is wrong:
PATH=$PATH:/..../orcafolder
This is correct:
Export PATH=$PATH:/..../orcafolder
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-----Original Message-----
From: wangjianing_mail <wangjianing_mail.163.com>
Sent: Tuesday, March 02, 2021 4:37 AM
To: amber <amber.ambermd.org>
Subject: [AMBER] use orca in amber
Dear Amber user:
Here is a error when i want to orca in amber QM/MM, it will open a orca
Screen Reader and print SANDER BOMB in amber out file.
This may mean that amber called another Orca software incorrectly?
It's available to "orca orc_job.inp > out", where orc_job.inp is generated
from the operation of sander.
I don't know how to solve this problem for there is anothor orca screen
reader in / usr / bin without root
#bashrc
PATH=$PATH:/..../orcafolder
LD_LIBRARY_PATH=$ LD_LIBRARY_PATH:/.../orcafolder alisa
orca='/.../orcafolder/orca'
#command
sander -O -i -p -c -r -x -y
#software
amber18
orca4012_linux_x86-64
Regards,
Jia-Ning Wang
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Received on Tue Mar 02 2021 - 15:00:02 PST
