diff --git a/anselm.csv b/anselm.csv index 2aafd8054ff92f358915a5959343a07dc462fe42..b46bad413ef7a2ad0fdec1cefbafd0ce5c1a27f6 100644 --- a/anselm.csv +++ b/anselm.csv @@ -14,6 +14,7 @@ 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 +ORCA/4.0.1.2-GCC-6.3.0-2.27,1 OpenBabel/2.4.1-Python-2.7.13,1 PLUMED/2.2.1-intel-2015b,1 QuantumESPRESSO/5.4.0-intel-2017.00,1 diff --git a/anselm.md b/anselm.md index 280c2a7a3849d304f38ff557345a90884ca090db..a3c9bfad4b17a8d2b5740ef82e6cc913a9fe758f 100644 --- a/anselm.md +++ b/anselm.md @@ -38,7 +38,7 @@ | namd | | | NWChem | | | OpenBabel | | -| [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. | +| ORCA | | | [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 | | | [xdrfile](http://www.gromacs.org/Developer_Zone/Programming_Guide/XTC_Library) | XTC library |