Pages

▼
Showing posts with label molecular dynamics. Show all posts
Showing posts with label molecular dynamics. Show all posts
06 May 2012

143. MD =Ecce + NWChem. 4.Dynamics

›
Update 19 June 2013: A much better written and complete guide to getting started with MD in ECCE+NWChem is found here:  http://saccharides....
05 May 2012

142. MD = Ecce + NWChem. 3. Energy

›
Update 19 June 2013: A much better written and complete guide to getting started with MD in ECCE+NWChem is found here:  http://saccharides....

141. MD = Ecce + NWChem. 2. MD Optimize

›
Update 19 June 2013: A much better written and complete guide to getting started with MD in ECCE+NWChem is found here:  http://saccharides....

140. MD = ECCE + NWChem: 1. Prepare

›
Update 19 June 2013: A much better written and complete guide to getting started with MD in ECCE+NWChem is found here:  http://saccharides....
13 March 2012

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

›
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 a...
24 January 2012

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

›
* 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 sh...
20 January 2012

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

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

53. GROMACS -- carbon dioxide in water. Example

›
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 ...
5 comments: