Strukturrechnung mit CYANA (2014) - Revision history

GuentertWiki: moved Strukturrechnung mit CYANA to Strukturrechnung mit CYANA (2014)

2015-01-14T09:19:21Z

moved Strukturrechnung mit CYANA to Strukturrechnung mit CYANA (2014)

← Older revision	Revision as of 09:19, 14 January 2015
(No difference)

GuentertWiki: /* Startup */

2014-01-17T13:29:59Z

Startup

← Older revision		Revision as of 13:29, 17 January 2014
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	The structure calculation will be performed on a Linux server that can be accessed by clicking the icon labeled '''BCC Linux Terminal-Service.nxs'''. The username and password for the Linux server are the same as for the Windows XP computer, and the data in the home directories are shared between the two systems.		The structure calculation will be performed on a Linux server that can be accessed by clicking the icon labeled '''BCC Linux Terminal-Service.nxs'''. The username and password for the Linux server are the same as for the Windows XP computer, and the data in the home directories are shared between the two systems.

	Download the data for the practical: [[media:~~data~~.tgz\|~~data~~.tgz]] and store it in your home directory.		Download the data for the practical: [[media:Data.tgz\|Data.tgz]] and store it in your home directory.

	In a terminal window, unpack the data and start the bash shell		In a terminal window, unpack the data and start the bash shell

GuentertWiki at 08:17, 12 January 2012

2012-01-12T08:17:19Z

← Older revision		Revision as of 08:17, 12 January 2012
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	In a terminal window, unpack the data and start the bash shell		In a terminal window, unpack the data and start the bash shell

	tar zxf ~~data~~.tgz		tar zxf Data.tgz
	bash		bash

GuentertWiki at 23:09, 11 January 2012

2012-01-11T23:09:10Z

← Older revision		Revision as of 23:09, 11 January 2012
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	The structure calculation will be performed on a Linux server that can be accessed by clicking the icon labeled '''BCC Linux Terminal-Service.nxs'''. The username and password for the Linux server are the same as for the Windows XP computer, and the data in the home directories are shared between the two systems.		The structure calculation will be performed on a Linux server that can be accessed by clicking the icon labeled '''BCC Linux Terminal-Service.nxs'''. The username and password for the Linux server are the same as for the Windows XP computer, and the data in the home directories are shared between the two systems.

	Download the data for the practical: [[media:data.tgz\|data.tgz]] and store it in ~~the~~ home directory.		Download the data for the practical: [[media:data.tgz\|data.tgz]] and store it in your home directory.

	In a terminal window, unpack the data and start the bash shell		In a terminal window, unpack the data and start the bash shell

GuentertWiki at 23:03, 11 January 2012

2012-01-11T23:03:36Z

← Older revision		Revision as of 23:03, 11 January 2012
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	cd cyana1		cd cyana1

	and copy your data to this directory.		and copy your data to this directory. For example, for the 'cyana1' calculation, copy your chemical shift list (shifts.prot) and your assigned peak list from the 15N-resolved NOESY spectrum (n15assigned.peaks).

	== Run the CYANA structure calculation ==		== Run the CYANA structure calculation ==

GuentertWiki at 23:01, 11 January 2012

2012-01-11T23:01:35Z

← Older revision		Revision as of 23:01, 11 January 2012
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	cd cyana1		cd cyana1

			and copy your data to this directory.

	== Run the CYANA structure calculation ==		== Run the CYANA structure calculation ==

GuentertWiki at 23:00, 11 January 2012

2012-01-11T23:00:13Z

Show changes

GuentertWiki at 20:49, 11 January 2012

2012-01-11T20:49:20Z

← Older revision		Revision as of 20:49, 11 January 2012
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	The structure calculation will be performed on a Linux server that can be accessed by clicking the icon labeled '''BCC Linux Terminal-Service.nxs'''. The username and password for the Linux server are the same as for the Windows XP computer, and the data in the home directories are shared between the two systems.		The structure calculation will be performed on a Linux server that can be accessed by clicking the icon labeled '''BCC Linux Terminal-Service.nxs'''. The username and password for the Linux server are the same as for the Windows XP computer, and the data in the home directories are shared between the two systems.

	Download the data for the practical: data.tgz and store it in the home directory.		Download the data for the practical: [[media:data.tgz\|data.tgz]] and store it in the home directory.

	In a terminal window, unpack the data with the command		In a terminal window, unpack the data with the command

GuentertWiki at 20:47, 11 January 2012

2012-01-11T20:47:48Z

← Older revision		Revision as of 20:47, 11 January 2012
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	tar zxf data.tgz		tar zxf data.tgz

	Start the bash shell and ~~execute the setup commands~~		Start the bash shell, create a new directory, '''run1''', for the structure calculation, and change into it:

	bash		bash

	~~Create a new directory, '''run1''', for the structure calculation, and change into it:~~

	mkdir run1		mkdir run1
	cd ~~run2~~		cd run1

	== Write the sequence file ==		== Write the sequence file ==

GuentertWiki at 20:46, 11 January 2012

2012-01-11T20:46:33Z

← Older revision		Revision as of 20:46, 11 January 2012
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	Log in to the Windows system with the username and password of your HRZ account.		Log in to the Windows system with the username and password of your HRZ account.

	~~Start~~ the Linux ~~operating system~~ as ~~a "virtual machine" (separate instructions)~~.		The structure calculation will be performed on a Linux server that can be accessed by clicking the icon labeled '''BCC Linux Terminal-Service.nxs'''. The username and password for the Linux server are the same as for the Windows XP computer, and the data in the home directories are shared between the two systems.

	~~The structure calculation will be performed on a Linux server that can be accessed by clicking~~ the ~~icon labeled '''BCC Linux Terminal-Service.nxs'''. The username and password~~ for the ~~Linux server are the same as for the Windows XP computer,~~ and ~~the data~~ in the home ~~directories are shared between the two systems~~.		Download the data for the practical: data.tgz and store it in the home directory.

	In a terminal window, ~~start~~ the ~~bash shell and execute~~ the ~~setup commands~~		In a terminal window, unpack the data with the command

	~~bash~~		tar zxf data.tgz
	. ~~/usr/local/courseexchange/cyana_setup.sh~~

	~~<!--~~		Start the bash shell and execute the setup commands
	~~(Alternatively, you can [[media:cyana-3.0et1-110121.tgz\|download~~ the ~~CYANA software]] into your home directory,~~ and execute the setup commands

	cd
	bash		bash
	~~tar zxf Cyana-3.0et1-110121.tgz~~
	~~. cyana-3.0/cyana_setup.sh~~

	~~in order to run the software on any of the Linux servers, blade41, blade49, blade4a, or blade4b.)~~
	~~-->~~

	Create a new directory, '''~~et1~~''', for the structure calculation, and change into it:		Create a new directory, '''run1''', for the structure calculation, and change into it:

	mkdir ~~et1~~		mkdir run1
	cd ~~et1~~		cd run2

	== Write the sequence file ==		== Write the sequence file ==