STOCK: Structure mapper and online coarse-graining kit for molecular simulations
Abstract
We present a web toolkit STructure mapper and Online Coarse-graining Kit for setting up coarse-grained molecular simulations. The kit consists of two tools: structure mapping and Boltzmann inversion tools. The aim of the first tool is to define a molecular mapping from high, e.g. all-atom, to low, i.e. coarse-grained, resolution. Using a graphical user interface it generates input files, which are compatible with standard coarse-graining packages, e.g. VOTCA and DL_CGMAP. Our second tool generates effective potentials for coarse-grained simulations preserving the structural properties, e.g. radial distribution functions, of the underlying higher resolution model. The required distribution functions can be provided by any simulation package. Simulations are performed on a local machine and only the distributions are uploaded to the server. The applicability of the toolkit is validated by mapping atomistic pentane and polyalanine molecules to a coarse-grained representation. Effective potentials are derived for systems of TIP3P (transferable intermolecular potential 3 point) water molecules and salt solution. The presented coarse-graining web toolkit is available at http://stock.cmm.ki.si.
- Authors:
-
- National Institute of Chemistry, Ljubljana (Slovenia)
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Publication Date:
- Research Org.:
- Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1193291
- Report Number(s):
- LA-UR-14-21684
Journal ID: ISSN 0192-8651; TRN: US1600425
- Grant/Contract Number:
- PHY11-25915; J1-4134; P1-0002; AC52-06NA25396
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Computational Chemistry
- Additional Journal Information:
- Journal Volume: 36; Journal Issue: 7; Journal ID: ISSN 0192-8651
- Publisher:
- Wiley
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 74 ATOMIC AND MOLECULAR PHYSICS; 97 MATHEMATICS AND COMPUTING; coarse-graining; molecular simulations; iterative Boltzmann; structure mapping; web tool
Citation Formats
Bevc, Staš, Junghans, Christoph, and Praprotnik, Matej. STOCK: Structure mapper and online coarse-graining kit for molecular simulations. United States: N. p., 2015.
Web. doi:10.1002/jcc.23806.
Bevc, Staš, Junghans, Christoph, & Praprotnik, Matej. STOCK: Structure mapper and online coarse-graining kit for molecular simulations. United States. https://doi.org/10.1002/jcc.23806
Bevc, Staš, Junghans, Christoph, and Praprotnik, Matej. Sun .
"STOCK: Structure mapper and online coarse-graining kit for molecular simulations". United States. https://doi.org/10.1002/jcc.23806. https://www.osti.gov/servlets/purl/1193291.
@article{osti_1193291,
title = {STOCK: Structure mapper and online coarse-graining kit for molecular simulations},
author = {Bevc, Staš and Junghans, Christoph and Praprotnik, Matej},
abstractNote = {We present a web toolkit STructure mapper and Online Coarse-graining Kit for setting up coarse-grained molecular simulations. The kit consists of two tools: structure mapping and Boltzmann inversion tools. The aim of the first tool is to define a molecular mapping from high, e.g. all-atom, to low, i.e. coarse-grained, resolution. Using a graphical user interface it generates input files, which are compatible with standard coarse-graining packages, e.g. VOTCA and DL_CGMAP. Our second tool generates effective potentials for coarse-grained simulations preserving the structural properties, e.g. radial distribution functions, of the underlying higher resolution model. The required distribution functions can be provided by any simulation package. Simulations are performed on a local machine and only the distributions are uploaded to the server. The applicability of the toolkit is validated by mapping atomistic pentane and polyalanine molecules to a coarse-grained representation. Effective potentials are derived for systems of TIP3P (transferable intermolecular potential 3 point) water molecules and salt solution. The presented coarse-graining web toolkit is available at http://stock.cmm.ki.si.},
doi = {10.1002/jcc.23806},
journal = {Journal of Computational Chemistry},
number = 7,
volume = 36,
place = {United States},
year = {Sun Mar 15 00:00:00 EDT 2015},
month = {Sun Mar 15 00:00:00 EDT 2015}
}
Web of Science
Works referenced in this record:
Coarse-Grained (Multiscale) Simulations in Studies of Biophysical and Chemical Systems
journal, May 2011
- Kamerlin, Shina C. L.; Vicatos, Spyridon; Dryga, Anatoly
- Annual Review of Physical Chemistry, Vol. 62, Issue 1
Multiscale Simulation of Soft Matter: From Scale Bridging to Adaptive Resolution
journal, May 2008
- Praprotnik, Matej; Site, Luigi Delle; Kremer, Kurt
- Annual Review of Physical Chemistry, Vol. 59, Issue 1
Statistical Physics Problems in Adaptive Resolution Computer Simulations of Complex Fluids
journal, September 2011
- Praprotnik, Matej; Poblete, Simon; Kremer, Kurt
- Journal of Statistical Physics, Vol. 145, Issue 4
Classical simulations from the atomistic to the mesoscale and back: coarse graining an azobenzene liquid crystal
journal, January 2008
- Peter, Christine; Delle Site, Luigi; Kremer, Kurt
- Soft Matter, Vol. 4, Issue 4
Multiscale coarse graining of liquid-state systems
journal, October 2005
- Izvekov, Sergei; Voth, Gregory A.
- The Journal of Chemical Physics, Vol. 123, Issue 13
Multiscale modeling of biomolecular systems: in serial and in parallel
journal, April 2007
- Ayton, Gary S.; Noid, Will G.; Voth, Gregory A.
- Current Opinion in Structural Biology, Vol. 17, Issue 2
The MARTINI Force Field: Coarse Grained Model for Biomolecular Simulations
journal, July 2007
- Marrink, Siewert J.; Risselada, H. Jelger; Yefimov, Serge
- The Journal of Physical Chemistry B, Vol. 111, Issue 27
Relative entropy as a universal metric for multiscale errors
journal, June 2010
- Chaimovich, Aviel; Shell, M. Scott
- Physical Review E, Vol. 81, Issue 6
A Systematically Coarse-Grained Solvent-Free Model for Quantitative Phospholipid Bilayer Simulations
journal, September 2010
- Wang, Zun-Jing; Deserno, Markus
- The Journal of Physical Chemistry B, Vol. 114, Issue 34
Perspective: Coarse-grained models for biomolecular systems
journal, September 2013
- Noid, W. G.
- The Journal of Chemical Physics, Vol. 139, Issue 9
Long time atomistic polymer trajectories from coarse grained simulations: bisphenol-A polycarbonate
journal, January 2006
- Hess, Berk; León, Salvador; van der Vegt, Nico
- Soft Matter, Vol. 2, Issue 5
Dynamics of Polystyrene Melts through Hierarchical Multiscale Simulations
journal, February 2009
- Harmandaris, Vagelis A.; Kremer, Kurt
- Macromolecules, Vol. 42, Issue 3
AWSEM-MD: Protein Structure Prediction Using Coarse-Grained Physical Potentials and Bioinformatically Based Local Structure Biasing
journal, February 2012
- Davtyan, Aram; Schafer, Nicholas P.; Zheng, Weihua
- The Journal of Physical Chemistry B, Vol. 116, Issue 29
Hybrid simulations: combining atomistic and coarse-grained force fields using virtual sites
journal, January 2011
- Rzepiela, Andrzej J.; Louhivuori, Martti; Peter, Christine
- Physical Chemistry Chemical Physics, Vol. 13, Issue 22
Aggregation and vesiculation of membrane proteins by curvature-mediated interactions
journal, May 2007
- Reynwar, Benedict J.; Illya, Gregoria; Harmandaris, Vagelis A.
- Nature, Vol. 447, Issue 7143
Coarse-Grained Simulations of Macromolecules: From DNA to Nanocomposites
journal, May 2011
- de Pablo, Juan J.
- Annual Review of Physical Chemistry, Vol. 62, Issue 1
Adaptive resolution molecular-dynamics simulation: Changing the degrees of freedom on the fly
journal, December 2005
- Praprotnik, Matej; Delle Site, Luigi; Kremer, Kurt
- The Journal of Chemical Physics, Vol. 123, Issue 22
Adaptive resolution simulation of salt solutions
journal, October 2013
- Bevc, Staš; Junghans, Christoph; Kremer, Kurt
- New Journal of Physics, Vol. 15, Issue 10
Simulation of polymer melts. I. Coarse-graining procedure for polycarbonates
journal, February 1998
- Tschöp, W.; Kremer, K.; Batoulis, J.
- Acta Polymerica, Vol. 49, Issue 2-3
Deriving effective mesoscale potentials from atomistic simulations: Mesoscale Potentials from Atomistic Simulations
journal, August 2003
- Reith, Dirk; Pütz, Mathias; Müller-Plathe, Florian
- Journal of Computational Chemistry, Vol. 24, Issue 13
Calculation of effective interaction potentials from radial distribution functions: A reverse Monte Carlo approach
journal, October 1995
- Lyubartsev, Alexander P.; Laaksonen, Aatto
- Physical Review E, Vol. 52, Issue 4
Empirical potential Monte Carlo simulation of fluid structure
journal, January 1996
- Soper, A. K.
- Chemical Physics, Vol. 202, Issue 2-3
CG-OPT: A software package for automatic force field design
journal, November 2002
- Reith, Dirk; Meyer, Hendrik; Müller-Plathe, Florian
- Computer Physics Communications, Vol. 148, Issue 3
Versatile Object-Oriented Toolkit for Coarse-Graining Applications
journal, November 2009
- Rühle, Victor; Junghans, Christoph; Lukyanov, Alexander
- Journal of Chemical Theory and Computation, Vol. 5, Issue 12
IBIsCO: A molecular dynamics simulation package for coarse-grained simulation
journal, January 2011
- Karimi-Varzaneh, Hossein Ali; Qian, Hu-Jun; Chen, Xiaoyu
- Journal of Computational Chemistry, Vol. 32, Issue 7
MagiC: Software Package for Multiscale Modeling
journal, February 2013
- Mirzoev, Alexander; Lyubartsev, Alexander P.
- Journal of Chemical Theory and Computation, Vol. 9, Issue 3
Going Backward: A Flexible Geometric Approach to Reverse Transformation from Coarse Grained to Atomistic Models
journal, January 2014
- Wassenaar, Tsjerk A.; Pluhackova, Kristyna; Böckmann, Rainer A.
- Journal of Chemical Theory and Computation, Vol. 10, Issue 2
A general-purpose coarse-grained molecular dynamics program
journal, May 2002
- Aoyagi, Takeshi; Sawa, Fumio; Shoji, Tatsuya
- Computer Physics Communications, Vol. 145, Issue 2
YUP: A Molecular Simulation Program for Coarse-Grained and Multiscaled Models
journal, May 2006
- Tan, Robert K. Z.; Petrov, Anton S.; Harvey, Stephen C.
- Journal of Chemical Theory and Computation, Vol. 2, Issue 3
GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation
journal, February 2008
- Hess, Berk; Kutzner, Carsten; van der Spoel, David
- Journal of Chemical Theory and Computation, Vol. 4, Issue 3
A short description of DL_POLY
journal, October 2006
- Smith, W.; Todorov, I. T.
- Molecular Simulation, Vol. 32, Issue 12-13
Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995
- Plimpton, Steve
- Journal of Computational Physics, Vol. 117, Issue 1
ESPResSo—an extensible simulation package for research on soft matter systems
journal, May 2006
- Limbach, H. J.; Arnold, A.; Mann, B. A.
- Computer Physics Communications, Vol. 174, Issue 9
ESPResSo++: A modern multiscale simulation package for soft matter systems
journal, April 2013
- Halverson, Jonathan D.; Brandes, Thomas; Lenz, Olaf
- Computer Physics Communications, Vol. 184, Issue 4
ENZO: A Web Tool for Derivation and Evaluation of Kinetic Models of Enzyme Catalyzed Reactions
journal, July 2011
- Bevc, Staš; Konc, Janez; Stojan, Jure
- PLoS ONE, Vol. 6, Issue 7
The multiscale coarse-graining method. I. A rigorous bridge between atomistic and coarse-grained models
journal, June 2008
- Noid, W. G.; Chu, Jhih-Wei; Ayton, Gary S.
- The Journal of Chemical Physics, Vol. 128, Issue 24
JSmol and the Next-Generation Web-Based Representation of 3D Molecular Structure as Applied to Proteopedia
journal, April 2013
- Hanson, Robert M.; Prilusky, Jaime; Renjian, Zhou
- Israel Journal of Chemistry, Vol. 53, Issue 3-4
The Use of the Free, Open-Source Program Jmol To Generate an Interactive Web Site To Teach Molecular Symmetry
journal, November 2005
- Cass, Marion E.; Rzepa, Henry S.; Rzepa, David R.
- Journal of Chemical Education, Vol. 82, Issue 11
CHARMM-GUI: A web-based graphical user interface for CHARMM
journal, March 2008
- Jo, Sunhwan; Kim, Taehoon; Iyer, Vidyashankara G.
- Journal of Computational Chemistry, Vol. 29, Issue 11
OpenMM 4: A Reusable, Extensible, Hardware Independent Library for High Performance Molecular Simulation
journal, November 2012
- Eastman, Peter; Friedrichs, Mark S.; Chodera, John D.
- Journal of Chemical Theory and Computation, Vol. 9, Issue 1
Hybrid Approaches to Coarse-Graining using the VOTCA Package: Liquid Hexane
journal, May 2011
- Rühle, Victor; Junghans, Christoph
- Macromolecular Theory and Simulations, Vol. 20, Issue 7
Comparative atomistic and coarse-grained study of water: What do we lose by coarse-graining?
journal, January 2009
- Wang, Han; Junghans, Christoph; Kremer, Kurt
- The European Physical Journal E, Vol. 28, Issue 2
Coarse-Grained Polymer Melts Based on Isolated Atomistic Chains: Simulation of Polystyrene of Different Tacticities
journal, October 2009
- Fritz, Dominik; Harmandaris, Vagelis A.; Kremer, Kurt
- Macromolecules, Vol. 42, Issue 19
Multiscale modeling of soft matter: scaling of dynamics
journal, January 2011
- Fritz, Dominik; Koschke, Konstantin; Harmandaris, Vagelis A.
- Physical Chemistry Chemical Physics, Vol. 13, Issue 22
Coarse-Grained Protein Model Coupled with a Coarse-Grained Water Model: Molecular Dynamics Study of Polyalanine-Based Peptides
journal, October 2007
- Han, Wei; Wu, Yun-Dong
- Journal of Chemical Theory and Computation, Vol. 3, Issue 6
Comparison of simple potential functions for simulating liquid water
journal, July 1983
- Jorgensen, William L.; Chandrasekhar, Jayaraman; Madura, Jeffry D.
- The Journal of Chemical Physics, Vol. 79, Issue 2
A New Method of Interpolation and Smooth Curve Fitting Based on Local Procedures
journal, October 1970
- Akima, Hiroshi
- Journal of the ACM, Vol. 17, Issue 4
The missing term in effective pair potentials
journal, November 1987
- Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P.
- The Journal of Physical Chemistry, Vol. 91, Issue 24
How well does a restrained electrostatic potential (RESP) model perform in calculating conformational energies of organic and biological molecules?
journal, January 2000
- Wang, Junmei; Cieplak, Piotr; Kollman, Peter A.
- Journal of Computational Chemistry, Vol. 21, Issue 12
A generalized reaction field method for molecular dynamics simulations
journal, April 1995
- Tironi, Ilario G.; Sperb, René; Smith, Paul E.
- The Journal of Chemical Physics, Vol. 102, Issue 13
Settle: An analytical version of the SHAKE and RATTLE algorithm for rigid water models
journal, October 1992
- Miyamoto, Shuichi; Kollman, Peter A.
- Journal of Computational Chemistry, Vol. 13, Issue 8
Works referencing / citing this record:
Adaptive resolution simulations of biomolecular systems
journal, September 2017
- Zavadlav, Julija; Bevc, Staš; Praprotnik, Matej
- European Biophysics Journal, Vol. 46, Issue 8
Open boundary molecular dynamics of sheared star-polymer melts
journal, January 2016
- Sablić, Jurij; Praprotnik, Matej; Delgado-Buscalioni, Rafael
- Soft Matter, Vol. 12, Issue 8
Adaptive resolution simulations coupling atomistic water to dissipative particle dynamics
journal, September 2017
- Zavadlav, Julija; Praprotnik, Matej
- The Journal of Chemical Physics, Vol. 147, Issue 11
Open boundary molecular dynamics
journal, June 2015
- Delgado-Buscalioni, R.; Sablić, J.; Praprotnik, M.
- The European Physical Journal Special Topics, Vol. 224, Issue 12
Molecular Dynamics Simulation of High Density DNA Arrays
journal, January 2018
- Podgornik, Rudolf; Zavadlav, Julija; Praprotnik, Matej
- Computation, Vol. 6, Issue 1
Relative Entropy and Optimization-Driven Coarse-Graining Methods in VOTCA
journal, July 2015
- Mashayak, S. Y.; Jochum, Mara N.; Koschke, Konstantin
- PLOS ONE, Vol. 10, Issue 7