top of page
This site was designed with the
.com
website builder. Create your website today.Start Now

Installation of softwares in linux

​​

​

Gaussian 09 and Gauss view

 

  1. Untar the tar file.

  2. Give the path in bash

          export g09root=/home/theochem3/softwares/

          export GAUSS_SCRDIR=./

          . $g09root/g09/bsd/g09.profile

​

  1. For Gauss view, give the following path

           export PATH=$PATH:/home/theochem3/softwares/gv

 

To run gaussian job from terminal type “g09 file.com &”

To open gauss view, type “gv” in terminal.

​

Quantum espresso

 

Prerequisites for installation

 

  1. BLAS

  2. LAPACK

  3. FFTW

  4. Openmpi

 

​

​

BLAS:

 

  1. http://www.netlib.org/blas

  2. Download the tar file

  3. Untar the file

  4. Type make all

 

LAPACK:

 

  1. http://www.netlib.org/lapack

  2. Download the tar file

  3. Untar the file

  4. Copy and edit the file LAPACK/make.inc.example to LAPACK/make.inc

  5. cp make.inc.example make.inc

  6. Edit the file LAPACK/Makefile

  7. Type make

  8. Ff any error regarding blas (make blaslib)

  9. make all.

​

​

FFTW:

 

  1. http://www.fftw.org

  2. Download the tar

  3. Untar the file

  4. ./configure

  5. make

  6. make check

  7. make install


​

Installation

 

  1. http://qe-forge.org/gf/project/q-e/frs/?action=FrsReleaseBrowse&frs_package_id=18

  2. Downlaoad the tar file

  3. Untar the file

  4. ./configure --enable-parallel

  5. make all

  6. ls bin/*.x (to see the executables)

  7. Give path in the bash

  8. export PATH=$PATH:/home/theochem3/softwares/espresso-5.2.0/bin

  9. export PATH=$PATH:/home/theochem3/softwares/espresso-5.2.0/pseudo

  10. export TMP_DIR=/tmp

 

Online installation instructions:

 

https://www.ichec.ie/education_training/qe_workshop/material/02/tutorial_install.html

http://flex.phys.tohoku.ac.jp/english/pukiwiki-e/index.php?QuantumEspresso(Open)



 

Vesta

 

  1. http://jp-minerals.org/vesta/en/download.html

  2. Download the tar file

  3. Untar the file

  4. Give path in bash

  5. export PATH=$PATH:/home/theochem3/softwares/VESTA-x86_64/

 

To run vesta, type VESTA in terminal


 

Xcrysden

 

  1. http://www.xcrysden.org/Download.html

  2. Downlad the tar file (not source)

  3. Untar the file

  4. Five path in bash

  5. export PATH=$PATH:/home/theochem3/softwares/xcrysden-1.5.60-bin-shared/
     

  6. To run xcrysden, type xcrysden in terminal

​

​

​

Chemcraft:

 

  1. http://www.chemcraftprog.com/download.html

  2. Download the tar file.

  3. Untar the file into a folder

  4. Then give the path in the bash

  5. export PATH=$PATH:/home/theochem3/softwares/Chemcraft

  6. Edit the Chemcraft.sh file and give the path

 

To open chemcraft, type Chemcraft.sh in terminal


 

VMD:

 

To download the VMD one has to register.

http://www.ks.uiuc.edu/Development/Download/download.cgi?PackageName=VMD

 

  1. Download the tar file.

  2. Untar the file

  3. type ./configure  LINUXAMD64 OPENGL OPENGLPBUFFER FLTK TK ACTC CUDA IMD LIBSBALL XINERAMA XINPUT LIBTACHYON VRPN NETCDF COLVARS TCL PYTHON PTHREADS NUMPY SILENT ICC

  4. Open src (folder)

  5. Type make install

 

To open VMD, type vmd from your terminal


 

xmgrace:

 

  1. http://plasma-gate.weizmann.ac.il/Grace/

  2. Download the tar file

  3. Untar the file

  4. type ./configure

  5. (Make sure you have installed motif (yum install *motif*)

  6. (also use yum install *linuxdoc*)

  7. make

  8. make install

  9. Then give the path in the bash

  10. export PATH=$PATH:/home/theochem3/softwares/grace-5.1.25/src

  11. To open grace type grace in terminal

​

​

​

Gabedit:

 

1.Download the .sh file from http://sourceforge.net/projects/gabedit/?source=typ_redirect

2. chmod +x setupGabedit248_linux_64.sh

3. ./setupGabedit248_linux_64.sh


 

Molden:

 

  1. ftp://ftp.cmbi.ru.nl/pub/molgraph/molden

  2. Untar the file

  3. Type make

  4. make gmolden

  5. Give path in bash

  6. export PATH=$PATH:/home/theochem3/softwares/molden5.2/

  7. To open molden type gmolden in terminal

 

​

Newtonx:

 

  1. Register http://www.newtonx.org/

  2. Then download the tar file

  3. Untar the file

  4. Give path in bash

  5. export NX=/home/theochem3/softwares/NX-1.4.0-2/bin

  6. Type $NX/nxinp etc.

 

Requirements for Newton-x: Molden, GNU plot

​

      For tutorials:

 

      See http://www.newtonx.org/

 

Issues in running Newton-X program (pointing g09 program):

 

  1. Newton-X will read specific file names and directories (freq.out, JOB_AD, gaussian.com etc)

  2. One should generate freq.out (frequency calculation in G09), it won’t read .log file.

  3. Make sure that you run g09 <freq.com> freq.out to generate .out file in G09.

  4. While running TD-DFT (vertical excitation using gaussian.com file in newton-x program) make sure that g09 is in right path.

  5. export g09root=/home/theochem3/softwares/

          export GAUSS_SCRDIR=./

          . $g09root/g09/bsd/g09.profile

  1. However Newton-x will  read only g09.login instead of g09.profile. So one can do necessary changes in the file “run_g09_initcond.pl”. Replace …./bsd/g09.login with …./bsd/g09.profile


​

Virtual Box installation

 

Useful link: http://www.tecmint.com/install-virtualbox-on-redhat-centos-fedora/

 

Yum install VirtualBox-5.0

​

Knotes (sticky notes in linux)

 

  1. Type yum install *knotes*

  2. To open type ‘knotes’ in terminal

 

Online link:

http://www.makeuseof.com/tag/5-little-useful-sticky-notes-app-for-linux/

​

​

​

​

​

Note: All the softwares are installed in the directory /home/theochem3/softwares/

bottom of page