Commit 9ad65d5f authored by easybuild's avatar easybuild
Browse files

Tue, 13 Jun 2017 15:45:02 +0200

parent 1b849d3a
......@@ -11,6 +11,7 @@ COMSOL/52-EDU,1
OpenFOAM/4.1-intel-2017a,1
ABINIT/8.2.2-intel-2017a,1
NWChem/6.6.revision27746-intel-2017a-2015-10-20-Python-2.7.13,1
NWChem/6.6.revision27746-iomkl-2017a-2015-10-20-Python-2.7.13,1
ORCA/3_0_3-linux_x86-64,1
PLUMED/2.2.1-intel-2015b,1
QuantumESPRESSO/5.4.0-intel-2017.00,1
......@@ -20,10 +21,6 @@ lammps/28Jun14,1
libxc/3.0.0,1
molpro/2010.1-p45-intel,1
namd/2.8,1
nwchem/6.1.1,1
nwchem/6.3-rev2-patch1-openmpi,1
nwchem/6.3-rev2-patch1-venus,1
nwchem/6.3-rev2-patch1,1
xdrfile/1.1.4-foss-2015g,1
xdrfile/1.1.4-foss-2016a,1
xdrfile/1.1.4-intel-2015b,1
......
......@@ -27,7 +27,6 @@
| molpro |   |
| namd |   |
| NWChem |   |
| nwchem |   |
| [ORCA](http://cec.mpg.de/forum/) | ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry with specific emphasis on spectroscopic properties of open-shell molecules. It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single- and multireference correlated ab initio methods. It can also treat environmental and relativistic effects. |
| [PLUMED](http://www.plumed-code.org) | PLUMED is an open source library for free energy calculations in molecular systems which works together with some of the most popular molecular dynamics engines. Free energy calculations can be performed as a function of many order parameters with a particular focus on biological problems, using state of the art methods such as metadynamics, umbrella sampling and Jarzynski-equation based steered MD. The software, written in C++, can be easily interfaced with both fortran and C/C++ codes. |
| QuantumESPRESSO |   |
......
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