Re: [AMBER] use orca in amber

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

This is wrong:


This is correct:

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

James Kress Ph.D., President
The KressWorksR Institute
An IRS Approved 501 (c)(3) Charitable, Nonprofit Corporation
(248) 573-5499

Learn More and Donate At:

Confidentiality Notice | This e-mail message, including any attachments, is
for the sole use of the intended recipient(s) and may contain confidential
or proprietary information. Any unauthorized review, use, disclosure or
distribution is prohibited. If you are not the intended recipient,
immediately contact the sender by reply e-mail and destroy all copies of the
original message.

-----Original Message-----
From: wangjianing_mail <>
Sent: Tuesday, March 02, 2021 4:37 AM
To: amber <>
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

LD_LIBRARY_PATH=$ LD_LIBRARY_PATH:/.../orcafolder alisa

sander -O -i -p -c -r -x -y


Jia-Ning Wang
AMBER mailing list

AMBER mailing list
Received on Tue Mar 02 2021 - 15:00:02 PST
Custom Search