Techmint Blog: molecular dynamics

molecular dynamics

Showing posts with label molecular dynamics. Show all posts

Showing posts with label molecular dynamics. Show all posts

104. Building gromacs with fftw3 and openmpi on ROCKS 5.4.3/CentOS

building gromacs 4.5.5 centos 5.6 chemistry molecular dynamics openmpi ROCKS 5.4.3 rockscluster science

104. Building gromacs with fftw3 and openmpi on ROCKS 5.4.3/CentOS

March 12, 2012 Add Comment

This guide was heavily modified on 13/03/2012 to remove the need for sudo/root privileges. Not all flavours of linux are equal. I've alw...

56. Gromacs -- setting up and running energy minimisation of methanol in water. Using itp files

chemistry energy minimisation gromacs include itp methanol molecular dynamics science

56. Gromacs -- setting up and running energy minimisation of methanol in water. Using itp files

January 23, 2012 Add Comment

* First browse through this tutorial. * I'm not an expert at GROMACS -- I'm writing this up as I am learning myself. Use what I sho...

54. Compiling GROMACS with GPU support using OpenMM (OpenMM 4.0 source or 3.1.1 Linux 64 binaries) on debian testing

building chemistry compiling gromacs with gpu support debian testing molecular dynamics nvidia cuda openmm 3.1.1 science wheezy

54. Compiling GROMACS with GPU support using OpenMM (OpenMM 4.0 source or 3.1.1 Linux 64 binaries) on debian testing

January 19, 2012 Add Comment

To compile gromacs without GPU support (and that's probably what you should do) look here: http://verahill.blogspot.com.au/2012/05/groma...

.gro .top carbon dioxide chemistry debian testing gromacs molecular dynamics science simple example

53. GROMACS -- carbon dioxide in water. Example

January 17, 2012 Add Comment

I'm new to GROMACS, so don't follow what I've done blindly. To get started you need a .top and a .gro file. The .gro file is no...

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