Re: [AMBER] use orca in amber

From: James Kress <jimkress_58.kressworks.org>
Date: Tue, 2 Mar 2021 17:41:20 -0500

This is wrong:

PATH=$PATH:/..../orcafolder

This is correct:

Export PATH=$PATH:/..../orcafolder

James Kress Ph.D., President
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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
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