From 40c401f7abe44830e1ee24343fb1ddc09916c3d8 Mon Sep 17 00:00:00 2001 From: easybuild <easybuild@login2.bullx> Date: Mon, 21 Aug 2017 11:45:03 +0200 Subject: [PATCH] Mon, 21 Aug 2017 11:45:03 +0200 --- anselm.csv | 1 + anselm.md | 2 +- 2 files changed, 2 insertions(+), 1 deletion(-) diff --git a/anselm.csv b/anselm.csv index 2aafd805..b46bad41 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 280c2a7a..a3c9bfad 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 | -- GitLab