Since 2001, GROMACS is developed by the GROMACS development teams at the Royal Institute of Technology and Uppsala University, Sweden. GROMACS is operated...
12 KB (1,119 words) - 19:22, 29 October 2024
Chemical file format (section GROMACS format)
to their own needs. The GROMACS file format family was created for use with the molecular simulation software package GROMACS. It closely resembles the...
20 KB (1,943 words) - 06:10, 19 July 2024
interchange format) OpenCV computer vision library Robot Operating System Gromacs molecular dynamics simulation package Google Test UI is a software tool...
5 KB (377 words) - 17:38, 21 October 2024
receive offload, in computer networking GRO structure file format, used by GROMACS Girona–Costa Brava Airport (IATA code), Spain J. Douglas Galyon Depot (Station...
777 bytes (119 words) - 08:05, 5 January 2024
Free software CP2K GROMACS LAMMPS OpenMM PLUMED Proprietary Abalone AMBER CHARMM CPMD Desmond GROMOS NAMD...
32 KB (3,645 words) - 05:44, 29 October 2024
doi:10.1116/1.4971381. PMC 5148762. PMID 27923271. Implicit Solvent – Gromacs Archived July 29, 2014, at the Wayback Machine "MAPS". Archived from the...
19 KB (379 words) - 17:28, 20 September 2024
List of Folding@home cores (section GROMACS)
uses Gromacs 2020.5 Cores for the Graphics Processing Unit use the graphics chip of modern video cards to do molecular dynamics. The GPU Gromacs core...
29 KB (2,981 words) - 08:36, 29 May 2024
optimizations. Although GROMACS is open-source software and there is a cooperative effort between the Pande lab and GROMACS developers, Folding@home...
154 KB (14,601 words) - 07:23, 2 November 2024
solvent via OpenMM TBD T 2075, 2090, K10, K20, K20X Yes In development Q4/12 GROMACS Simulate biochemical molecules with complex bond interactions Implicit...
68 KB (6,730 words) - 13:51, 30 September 2024
make use of SYCL include the following (with examples): Bioinformatics GROMACS: A molecular dynamics software widely used in bioinformatics and computational...
36 KB (3,841 words) - 15:59, 30 October 2024
favour of automake. grompp, a preprocessor for simulation input files for GROMACS (a fast, free, open-source code for some problems in computational chemistry)...
10 KB (1,198 words) - 17:44, 14 October 2024
mechanics MDynaMix Ascalaph Designer BOSS (molecular mechanics) CHARMM GROMACS Reverse Pharmacology OPLS Yasara Folding@home Amber 2023 Reference Manual...
13 KB (1,627 words) - 23:05, 7 August 2024
and a contributor to more than a hundred open-sources projects including Gromacs, LAMMPS and Gentoo Linux. His most-cited publications concern multi-scale...
4 KB (282 words) - 21:00, 26 October 2024
database project Linux, macOS, Windows BSD Laura Luebbert and Lior Pachter GROMACS Molecular dynamics package mainly designed for simulations of proteins...
11 KB (91 words) - 17:46, 4 October 2024
MCPRO programs developed by Jorgensen. Other packages such as TINKER, GROMACS, PCMODEL, Abalone, LAMMPS, Desmond and NAMD also implement OPLS force fields...
4 KB (682 words) - 22:32, 17 July 2023
Lemkul JA, et al. (January 2016). "CHARMM-GUI Input Generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM Simulations Using the CHARMM36 Additive...
12 KB (1,377 words) - 02:45, 11 February 2024
ACEMD - GPU MD AMBER Ascalaph Designer BOSS CHARMM COSMOS CP2K Ghemical GROMACS GROMOS Internal Coordinate Mechanics (ICM) LAMMPS MacroModel MDynaMix Molecular...
19 KB (2,328 words) - 06:19, 21 July 2024
gravitational waves. Folding@home uses AVX on calculation cores implemented with GROMACS library. Helios uses AVX and AVX2 hardware acceleration on 64-bit x86 hardware...
55 KB (4,507 words) - 15:54, 1 November 2024
LAMMPS, NAMD, and GROMACS), ORAC, CP2K, EDM, and Desmond. Introduction to metadynamics PLUMED Colvars module website (NAMD, LAMMPS, Gromacs) Visual movie...
33 KB (3,860 words) - 06:14, 19 October 2024
GROMACS 5.1 Release Notes 5.1 documentation. Retrieved 9 October 2016. "Installation guide — GROMACS 5.1 documentation". "StreamComputing/gromacs"....
30 KB (2,175 words) - 21:43, 6 September 2024
statistics VOTCA-CSG can use multiple molecular dynamics package incl. GROMACS, DL_POLY, ESPResSo, ESPResSo++, LAMMPS and HOOMD-blue for sampling. VOTCA-CTP...
6 KB (519 words) - 16:48, 20 April 2023
simulated from this approach. NPH simulation can be carried out using GROMACS and LAMMPS. Andersen, H. C. Journal of Chemical Physics 72, 2384-2393 (1980)...
3 KB (261 words) - 10:03, 27 May 2024
improving convergence to a global optimum. Abalone ACEMD AMBER CHARMM Desmond GROMACS LAMMPS RASPA-2.0 Orac Bennett acceptance ratio Swendsen RH and Wang JS...
8 KB (1,067 words) - 14:42, 3 October 2023
Free software CP2K GROMACS LAMMPS OpenMM PLUMED Proprietary Abalone AMBER CHARMM CPMD Desmond GROMOS NAMD...
2 KB (71 words) - 13:59, 20 March 2024
and visualisation 3DSlicer – Medical image analysis and visualisation GROMACS – Protein, lipid, and nucleic acid simulation LAMMPS – Molecular dynamics...
52 KB (4,504 words) - 16:43, 4 November 2024
49 (3): 517–525. doi:10.17576/jsm-2020-4903-06. MOE BALLView PyMOL VMD Gromacs LAMMPS GAMESS STRIDE Bourne PE, Gu J (2009). Structural Bioinformatics...
35 KB (3,532 words) - 23:28, 22 May 2024
software from other communities is often useful for materials science, e.g. GROMACS developed within computational biology. All major materials science conferences...
21 KB (2,295 words) - 01:15, 12 October 2024
Dynamics GPUMD - A light weight general-purpose molecular dynamics code GROMACS on GPUs HALMD – Highly Accelerated Large-scale MD package HOOMD-blue Archived...
10 KB (1,014 words) - 15:17, 11 July 2024
of the most common programs: Flare FEP FEP+ AMBER BOSS CHARMM Desmond GROMACS MacroModel MOLARIS NAMD Tinker Q QUELO Thermodynamic integration Umbrella...
7 KB (824 words) - 18:38, 7 July 2024
Free software CP2K GROMACS LAMMPS OpenMM PLUMED Proprietary Abalone AMBER CHARMM CPMD Desmond GROMOS NAMD...
2 KB (167 words) - 08:31, 12 August 2023