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19 projects in result set.
OpenMM
- OpenMM is a toolkit for molecular simulation. It can be used either as a stand-alone application for running simulations, or as a library you call from your own code. It
provides a combination of extreme flexibility (through custom forces and integrators), openness, and high performance (especially on recent GPUs) that make it truly unique among simulation codes.
<b>NEED HELP?</b> Check out the discussion forums under <a href="https://simtk.org/forums/viewforum.php?f=161">Public Forums</a> and the material from our workshops under <a href="https://simtk.org/project/xml/downloads.xml?group_id=161">Downloads</a>.
<b>GET STARTED QUICKLY:</b> Tutorials and sample scripts to run OpenMM are available in the <a href="http://wiki.simtk.org/openmm/VirtualRepository">OpenMM Code Repository</a>.
<b>SOURCE CODE:</b> The source code for OpenMM is available under <a href="https://simtk.org/project/xml/downloads.xml?group_id=161">Downloads</a> and also from the <a href="http://www.github.com/SimTk/openmm">Github Source Code Repository</a>.
<b>BENCHMARKS:</b> A collection of <a href="http://wiki.simtk.org/openmm/Benchmarks">benchmarks</a> is available to show the performance of OpenMM simulating a variety of molecular systems.
<b>CITING OPENMM:</b> Any work that uses OpenMM should cite the papers listed on the <a href="https://simtk.org/project/xml/publications.xml/?group_id=161">Publications</a> page. | |
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Registered: 2006-11-16 18:27 |
ProtoMol
- ProtoMol is an object-oriented, component based, framework for molecular dynamics (MD) simulations. The framework supports the CHARMM 19 and 28a2 force fields and is able to process PDB, PSF, XYZ and DCD trajectory files. It is designed for high flexibility, easy extendibility and maintenance, and high performance demands, including parallelization. The technique of multiple time-stepping is used to improve long-term efficiency. The use of fast electrostatic force evaluation algorithms like Ewald, particle Mesh Ewald (PME), and Multigrid (MG) summation further enhances performance. Longer time steps are possible using MOLLY, Langevin Molly and Hybrid Monte Carlo, Nose-Hoover, and Langevin integrators.
<b>Key Features of ProtoMol 3.0 (available Summer 2009):</b>
1) Interface to OpenMM, an MD library with NVIDIA and ATI general purpose GPU support. OpenMM supports AMBER force fields and Generalized-Born implicit solvent.
2)Python bindings offered as MDLab, which allow for prototyping of high level sampling protocols, new integrators, and new force calculations in Python.
3) Coarse grained normal mode analysis (CNMA), which provides a scalable O(N9/5) time and O(N3/2) memory diagonalization. CNMA approximates low frequency modes very well.
4) Normal Mode Langevin (NML) dynamics, which uses CNMA to periodically compute low frequency bases for propagation of dynamics, while fast modes are minimized to their equilibrium position. NML allows timesteps of 100 fs and more for even small proteins (> 30 residues) with real speedups that are about a third of the timestep used.
5) Full checkpointing support, which simplifies use in distributed computing platforms such as Condor or Folding@Home. | |
Activity Percentile: 71.21 Registered: 2009-05-28 17:47 |
MSMBuilder
- MSMBuilder is an open source software package for automating the construction and analysis of Markov state models (MSMs). It is primarily written in the python programming language with C extensions for the most time consuming routines.
MSMs are a powerful means of modeling the structure and dynamics of molecular systems, like proteins. An MSM is essentially a map of the conformational space a molecule explores. Such models consist of a set of states and a matrix of transition probabilities (or, equivalently, transition rates) between each pair of states. Intuitively, the states in an MSM can be thought of as corresponding to local minima in the free energy landscape that ultimately determines a molecule’s structure and dynamics.
MSMBuilder includes tools for
- Constructing an MSM from a set of computer simulations (typically molecular dynamics simulations in standard formats like xtc, dcd, and pdb)
- Validating statistical properties of MSMs
- Mimicking various experimental protocols to allow a quantitative comparison with experiments
- Driving efficient simulations via adaptive sampling (which decides where new simulations should be run to minimize statistical uncertainty in a model)
<p style="font-size:20px">For more information, including the latest releases, see our website at</p><p style="font-size:20px; text-align:center; font-weight:600;"><a href="http://msmbuilder.org">MSMBuilder.org</a></p> | |
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Registered: 2008-11-26 04:53 |
Simbody: Multibody Physics API
- This project is a SimTK toolset providing general multibody dynamics capability, that is, the ability to solve Newton's 2nd law F=ma in any set of generalized coordinates subject to arbitrary constraints. (That's Isaac himself in the oval.) Simbody is provided as an open source, object-oriented C++ API and delivers high-performance, accuracy-controlled science/engineering-quality results.
Simbody uses an advanced Featherstone-style formulation of rigid body mechanics to provide results in Order(<em>n</em>) time for any set of <em>n</em> generalized coordinates. This can be used for internal coordinate modeling of molecules, or for coarse-grained models based on larger chunks. It is also useful for large-scale mechanical models, such as neuromuscular models of human gait, robotics, avatars, and animation. Simbody can also be used in real time interactive applications for biosimulation as well as for virtual worlds and games.
This toolset was developed originally by Michael Sherman at the Simbios Center at Stanford, with major contributions from Peter Eastman and others. Simbody descends directly from the public domain NIH Internal Variable Dynamics Module (IVM) facility for molecular dynamics developed and kindly provided by Charles Schwieters. IVM is in turn based on the spatial operator algebra of Rodriguez and Jain from NASA's Jet Propulsion Laboratory (JPL), and Simbody has adopted that formulation.
<b>SOURCE CODE:</b> Simbody is distributed in source form. The source code is maintained at <a href="https://www.github.com/simbody">GitHub</a>. You can get a zip of the latest stable release <a href="https://github.com/simbody/simbody/releases">here</a>, then build it on your Windows, Mac OSX, or Linux machine (you will need CMake and a compiler).
You can also clone the git repository and build the latest development version <a href="https://github.com/simbody/simbody">here</a>; the repository URL is https://github.com/simbody/simbody.git. If you would like to contribute bug fixes, new code, documentation, examples, etc. to Simbody (and we hope you will!), please fork the repository on GitHub and send pull requests.
If you are new to git, you may want to start with GitHub's <a href="https://help.github.com/categories/54/articles">Bootcamp tutorial</a>. | |
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Registered: 2005-07-26 19:52 |
ForceBalance : Systematic Force Field Optimization
- ForceBalance is free software for force field optimization.
It facilitates the development of more accurate force fields using a systematic and reproducible procedure.
ForceBalance is highly versatile and can optimize nearly any set of parameters using experimental measurements and/or ab initio calculations as reference data.
<b>SOURCE CODE:</b> For the newest features, visit the GitHub source code repository at https://github.com/leeping/forcebalance.
The SVN repository on the left frame is an outdated archive.
<b>RELEASES:</b> Stable versions of the code updated once every few months. Click "Releases" on the left frame for the most recent release and notes.
<b>CONTACT:</b> Please contact me (Lee-Ping, right frame) if you have questions or comments! | |
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Registered: 2011-12-20 17:04 |
SimTK Core Toolset (obsolete project)
- Prior to June, 2011 this project was used to distribute the Simbios-developed Simbody and Molmodel packages in the SimTK biosimulation toolkit. These are now distributed separately from the Simbody and Molmodel projects (https://simtk.org/home/simbody, https://simtk.org/home/molmodel). Please use those projects instead of this one.
The other major component of SimTK is the GPU-accelerated molecular dynamics package OpenMM, see https://simtk.org/home/openmm if you are interested.
<b>The text below refers to the pre-June, 2011 packaging and has been superseded as described above.</b>
<b><i>SimTK Core subprojects</i></b> This SimTK Core project collects together all the binaries needed for the various SimTK Core subprojects. These include Simbody, Molmodel, Simmath (including Ipopt), Simmatrix, CPodes, SimTKcommon, and Lapack. See the individual projects for descriptions.
<b><i>SimTK overview</i></b>
SimTK brings together in a robust, convenient, open source form the collection of highly-specialized technologies necessary to building successful physics-based simulations of biological structures. These include: strict adherence to an important set of abstractions and guiding principles, robust, high-performance numerical methods, support for developing and sharing physics-based models, and careful software engineering.
<b><i>Accessible High Performance Computing</i></b><br/>
We believe that a primary concern of simulation scientists is performance, that is, speed of computation. We seek to build valid, approximate models using classical physics in order to achieve reasonable run times for our computational studies, so that we can hope to learn something interesting before retirement. In the choice of SimTK technologies, we are focused on achieving the best possible performance on hardware that most researchers actually have. In today's practice, that means commodity multiprocessors and small clusters.
The difference in performance between the best methods and the do-it-yourself techniques most people use can be astounding—easily an order of magnitude or more. The growing set of SimTK Core libraries seeks to provide the best implementation of the best-known methods for widely used computations such as:
Linear algebra, numerical integration and Monte Carlo sampling, multibody (internal coordinate) dynamics, molecular force field evaluation, nonlinear root finding and optimization. All SimTK Core software is in the form of C++ APIs, is thread-safe, and quietly exploits multiple CPUs when they are present.
The resulting pre-built binaries are available for download and immediate use.
<b><i>Citation:</i></b> Any work that uses SimTK Core (including Simbody) should cite the following paper: Jeanette P. Schmidt, Scott L. Delp, Michael A. Sherman, Charles A. Taylor,Vijay S. Pande, Russ B. Altman, "The Simbios National Center: SystemsBiology in Motion", Proceedings of the IEEE, special issue on Computational System Biology. Volume 96, Issue 8:1266 - 1280. (2008) | |
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Registered: 2006-04-04 20:03 |
AlphaMol: Tools for Biomolecular Geometry
- 1) (written for structural biologists and computational biologists).
This project provides a collection of tools for computing geometric measures of biomolecules such as volumes and surfaces areas and for identifying their internal cavities and pockets, if any, and computing their measures. By focusing on the geometry of biomolecules, AlphaMol provides means to understand the role of shape in biomolecular functions and dynamics.
2) (written for the modeler or developer)
This project is a collection of programs for computing the geometric measures of a union of balls. It includes computation of surface areas and volumes, and their derivatives with respect to the positions of the centers of the balls, as well as the identification of cavities and pockets. It is based on the alpha shape theory. It proceeds by first computing the weighted Delaunay triangulation of the center of the balls, followed by a filtering of its simplices to only keep those corresonding to actual overlaps of the balls, yielding the dual complex. The volume and surface area of the balls are then derived by applying the inclusion-exclusion formula on the simplices of the dual complex. The program was optimized for speed and memory usage: currently, it can handle one million balls with less than 600 MB of memory, and compute their surface areas and volumes in les than 7 minutes on a 2GHz dual core processor. The programs are written in C and Fortran. Calculations are performed using floating point representation; if a geometric primitive becomes inconclusive however, calculation is switched to arbitrary precision arithmetics, using the GMP library. | |
Activity Percentile: 8.33 Registered: 2007-04-29 21:22 |
MoSART: NMR-based Biomolecular Structure Computation
- MoSART (Molecular Structure Analysis and Refinement Tool) is designed for computing biomolecular structure from NMR data. The goal of the project is to create an easily extensible package that will broaden the community of developers of new approaches to computation of biomolecular structure from NMR data. A key feature is support for low-resolution (two particles per residue for proteins, 3/4 particles per residue for nucleic acids) force fields, useful when geometrical restraints are sparse. These facilitate determination of the overall fold during early stages of an NMR investigation, or starting points for hierarchical structure determination. Future plans include additional support for low resolution geometrical constraints derived from NMR and chemical footprinting to support membrane protein structure determination. | |
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Activity Percentile: 0.00 Registered: 2006-05-03 22:11 |
Molmodel: SimTK molecular modeling API
- Molmodel is a programmer’s toolkit for building reduced-coordinate, yet still all-atom, models of large biopolymers such as proteins, RNA, and DNA. You control the allowed mobility. By default, Molmodel builds torsion-coordinate models in which bond stretch and bend angles are rigid while bond torsion angles are mobile. But you can rigidify or free any subsets of the atoms, such as the rigid benzene ring shown here.
Molmodel is a C++ API for biochemist-friendly molecular modeling that extends the Simbody API to simplify construction of high-performance articulated models of molecules. All of the Simbody API is available when using Molmodel and Simbody must be installed and functioning in order to use Molmodel. See https://simtk.org/home/simbody for more information. Read the Simbody User’s Guide for background, installation instructions, and examples.
Molmodel can produce models with dramatically fewer degrees of freedom than a typical molecular model, yet the reduced set of coordinates is still a fully nonlinear basis for molecular motions of any size. Structural searches and optimizations benefit from a much reduced search space, Monte Carlo moves can achieve much higher acceptance rates, and dynamics can proceed with much larger step sizes due to the lower natural frequencies produced by larger moving bodies. Because all the atoms are still present, conventional force fields and implicit solvent models can be used for energy and force computations, and Molmodel can use OpenMM (https://simtk.org/home/openmm) to accelerate those calculations. Alternatively, Molmodel is flexible enough to allow you to design your own force fields. Physics-based, knowledge-based, and special-purpose potentials can be designed and incorporated into your Molmodel model.
While reduced coordinate models have been used succesfully for a variety of purposes (they are ubiquitous in NMR structure refinement, for example), research is needed to determine the best way to model a given molecular system for the particular study at hand. Both the physical properties of a molecular system of interest, and the particular investigation being performed will influence the best choice of model. The point of Molmodel is to enable you or users of your software to perform those studies by providing making it easy to create molecular models with mobility only where you choose to allow it, and then to easily revise those choices.
Molmodel, Simbody, and OpenMM are components of the open source biosimulation toolkit SimTK, developed and supported by the NIH-funded Center for Physics-Based Simulation of Biological Structures at Stanford (http://simbios.stanford.edu). Molmodel was developed originally for SimTK by Christopher Bruns and Michael Sherman, with major contributions from Peter Eastman and Samuel Flores.
<b>NOTE:</b> Prior to the 2.2 release, binaries of Molmodel were bundled with other SimTK Core modules. Those can still be found in the Downloads section of the SimTKcore project, at http://simtk.org/home/simtkcore. | |
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Registered: 2007-03-01 17:33 |
LiFFT: Likelihood-based Fits of Footprinting Transitions
- This analysis tool will allow researchers to analyze their entire footprinting dataset, without filtering out noisy lanes and residues, or heuristic normalization, by employing a likelihood-based model fitting approach. This methodology allows for the rigorous estimation of parameters and parameter confidence intervals, to fit footprinting data to real physical models. | |
Activity Percentile: 0.00 Registered: 2012-01-26 22:35 |
SimTK Shared Java Classes
- This project is a collection of Java classes for use in constructing Java applications that use the simulation tool kit. | |
Activity Percentile: 0.00 Registered: 2006-10-03 19:12 |
2007BioE15 Bruns
- Project for class. Hey! Guess what! It is required to put a longer \"detailed\" description into this area by the set up form! The retarded error message just says \"longer\", so who knows how long I have to keep spitting up this junk to keep the darn thing happy? | |
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Activity Percentile: 0.00 Registered: 2007-04-11 01:29 |
srunner: Intelligent Queueing for Molecular Mechanics Simulations
- Srunner is a job-queueing system for clusters that is meant to interact with existing queueing systems (PBS, SGE, etc). Its advantage over existing job submission systems is the ability to intelligently handle new iterations of molecular mechanics systems, and to assign priorities to queued jobs in a flexible manner. | |
Registered: 2007-03-07 00:30 |
Thermodynamics and Kinetics of Biomolecular Folding
- SimTK RNA_Fold project aims to understand the accurate folding pathways of RNA molecules. Free energy landscape of RNA folding will be studied for all atom model or physical based coarse graining model. Replica exchange Molecular Dynamics, simulated tempering and other sampling methods will be used to enhance sampling. Folding@Home distributed computing will be used due to its big computing power. | |
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Activity Percentile: 0.00 Registered: 2006-08-29 18:41 |
LoopTK: Protein Loop Kinematic Toolkit
- Analyzing the motion of flexible protein loops is becoming increasingly important in understanding the various roles that proteins play in human body. LoopTK is a C++ based object-oriented toolkit which models the kinematics of a protein chain and provides methods to explore its motion space. In LoopTK, a protein chain is modeled as a robot manipulator with bonds acting as arms and the dihedral degree of freedoms acting as joints.
LoopTK is designed specifically to model the kinematics of protein loops, but it can be used to analyze the motion of any part of the protein chain. LoopTK provides methods for sampling the conformation space of protein loops as well as the self motion space of a loop. Example applications for LoopTK include x-ray crystallography, homology modeling, and drug design.
LoopTK was developed in close collaboration with the Joint Center for Structural Genomics (JCSG) at the Stanford Linear Accelerator Center. Now a part of the JCSG's protein structure determination process, loopTK models missing protein fragments into experimental data (http://smb.slac.stanford.edu/XpleoServer/Xpleo.jsp).
This material is based upon work supported by the National Science Foundation under Grant No. 0443939. Any opinions, findings, and conclusions or recommendations expressed in the above material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation. | |
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Activity Percentile: 0.00 Registered: 2007-05-13 22:32 |
CPODES numerical integrator
- CPODES is a numerical integrator for solving multibody dynamics problems using coordinate projection. It is based on the CVODES integrator which is part of the DOE Sundials suite. CPODES was developed as a joint project between Simbios and LLNL and implemented by CVODES coauthor Radu Serban working with Michael Sherman, Jack Middleton, and Peter Eastman of Simbios.
CPODES is intended for use with Simbody. It is a multistep integrator providing variable order Adams (up to 12th order) and BDF (up to 5th order) methods for non-stiff problems and BDF (up to 5th order) for stiff problems. It uses CVODES to advance the ODE, and then performs coordinate projection back to the constraint manifold to exactly solve the DAE. The projection is also incorporated back into the error test where it permits larger steps.
<b>IMPORTANT NOTE</b>: binaries of this software are bundled with other SimTK Core modules. They can be found in the SimTKcore project downloads section. Only the source for CPodes is located here. | |
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Activity Percentile: 0.00 Registered: 2006-11-17 01:32 |
KGS: Sampling and Characterizing Protein and RNA conformational landscapes
- The Kino-Geometric Sampling (KGS) software suite uses advanced, robotics-inspired algorithms to rapidly explore the conformational landscape of folded proteins, RNA, and their complexes. Combined with powerful statistical techniques, it structurally characterizes collective motions and excited substates from sparse, spatiotemporally averaged data. | |
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Activity Percentile: 0.00 Registered: 2015-12-11 21:41 |
WebFEATURE
- FEATURE is an automated tool that examines biological structures and produces useful representations of the key biophysical and biochemical features of these structures that are critical for understanding function. WebFEATURE provides a web-based interface to FEATURE and extends FEATURE with visualization tools to explore functional site models and functional site predictions. | |
Activity Percentile: 0.00 Registered: 2012-01-09 20:54 |
PySimTK: SimTK core multibody dynamics tool kit in python
- This project creates an easier to use python API for the SimTK core multibody mechanics simulation tool kit. | |
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Registered: 2009-07-29 17:59 |