UFF (Universal Force Field) across the Periodic Table (1992)

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UFF (Universal Force Field) across the Periodic Table (1992)

Post by Cr6 on Thu Nov 26, 2015 6:01 pm

Universal Force Field (uff)

One problem with traditional force fields is a limited set of elements and atom types. The Universal Force Field (UFF) was developed to provide a set of rules and procedures for producing appropriate parameters across the entire periodic table.

While some implementations of UFF use the QEq partial charge model, the original manuscript and authors of UFF determined the parameterization without an electrostatic model. Consequently, by default the Open Babel implementation does not use electrostatic interactions.

http://www.wag.caltech.edu/publications/sup/pdf/275.pdf
Also:
http://www.wag.caltech.edu/home/gao/thesis/thesis.pdf

Note

If you use UFF, you should cite the appropriate paper:

Rappe, A. K.; Casewit, C. J.; Colwell, K. S.; Goddard, W. A. III; Skiff, W. M.; “UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations.” J Am Chem Soc, 1992 v. 114, 10024-10039.

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Paper:
http://pubs.acs.org/doi/abs/10.1021/ja00051a040

Project:
https://open-babel.readthedocs.org/en/latest/Forcefields/uff.html
http://www.gromacs.org/Downloads/Related_Software/OBGMX
http://www.gromacs.org/Downloads
OBGMX is a web-based server that generates topologies using the Universal Force Field (UFF)
OBGMX is based on Open Babel, suitably extended to deal with periodic systems such as Metal-Organic Frameworks.

Paper on Molecular Force Fields in Slides. A good reference for formulas:
http://iimecwinterschool.org/sites/default/files/lectures/saturday/moldyncagin.pdf


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http://www.gromacs.org/About_Gromacs

About Gromacs

GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles.

It is primarily designed for biochemical molecules like proteins, lipids and nucleic acids that have a lot of complicated bonded interactions, but since GROMACS is extremely fast at calculating the nonbonded interactions (that usually dominate simulations) many groups are also using it for research on non-biological systems, e.g. polymers.

GROMACS supports all the usual algorithms you expect from a modern molecular dynamics implementation, (check the online reference or manual for details), but there are also quite a few features that make it stand out from the competition:

   GROMACS provides extremely high performance compared to all other programs. A lot of algorithmic optimizations have been introduced in the code; we have for instance extracted the calculation of the virial from the innermost loops over pairwise interactions, and we use our own software routines to calculate the inverse square root. In GROMACS 4.6, on almost all common computing platforms, the innermost loops are written in C using intrinsic functions that the compiler transforms to SIMD machine instructions, to utilize the available instruction-level parallelism. These kernels are available in either single and double precision, and in support all the different kinds of SIMD support found in x86-family processors available in January 2013.
   
   Also in GROMACS 4.6, we have excellent CUDA-based GPU acceleration on GPUs that have Nvidia compute capability >= 2.0 (e.g. Fermi or Kepler)
   
   GROMACS is user-friendly, with topologies and parameter files written in clear text format. There is a lot of consistency checking, and clear error messages are issued when something is wrong. Since a C preprocessor is used, you can have conditional parts in your topologies and include other files. You can even compress most files and GROMACS will automatically pipe them through gzip upon reading.
   
   There is no scripting language - all programs use a simple interface with command line options for input and output files. You can always get help on the options by using the -h option, or use the extensive manuals provided free of charge in electronic or paper format.
   
   As the simulation is proceeding, GROMACS will continuously tell you how far it has come, and what time and date it expects to be finished.
   
   Both run input files and trajectories are independent of hardware endian-ness, and can thus be read by any version GROMACS, even if it was compiled using a different floating-point precision.
   
   GROMACS can write coordinates using lossy compression, which provides a very compact way of storing trajectory data. The accuracy can be selected by the user.
   
   GROMACS comes with a large selection of flexible tools for trajectory analysis - you won't have to write any code to perform routine analyses. The output is further provided in the form of finished Xmgr/Grace graphs, with axis labels, legends, etc. already in place!
   
   A basic trajectory viewer that only requires standard X libraries is included, and several external visualization tools can read the GROMACS file formats.
   
   GROMACS can be run in parallel, using either the standard MPI communication protocol, or via our own "Thread MPI" library for single-node workstations.
   
   GROMACS contains several state-of-the-art algorithms that make it possible to extend the time steps is simulations significantly, and thereby further enhance performance without sacrificing accuracy or detail.
   
   The package includes a fully automated topology builder for proteins, even multimeric structures. Building blocks are available for the 20 standard aminoacid residues as well as some modified ones, the 4 nucleotide and 4 deoxinucleotide resides, several sugars and lipids, and some special groups like hemes and several small molecules.
   
   There is ongoing development to extend GROMACS with interfaces both to Quantum Chemistry and Bioinformatics/databases.
   
   GROMACS is Free Software, available under the GNU Lesser General Public License.



   Several scientific publications discuss the development and features of GROMACS.


http://franklin.chm.colostate.edu/rappe/tubes.html


Cr6
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