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Portal for statistical-mechanical computation and software

Through the web-portal, launched 2003, softwares for solving general problems in mainly statistical mechanics are accessible. The softwares were primarily developed as research tools, but have frequently been used in advanced undergraduate classes and in national PhD courses. From the web-portal, further information about each software can be obtained, reference manuals and sample input files can be retrieved, and the softwares can be executed for test purposes. The software’s are:

DIELEC is a software for calculation of the electrostatics in the presence of spherical dielectric discontinuities. First version 2008.

MOLSIM is a software for atomistic and coarse-grain modeling of molecular, colloidal, and polymer systems, with extensive static and dynamic analyses, employing molecular dynamics, stochastic dynamics, and Monte Carlo simulation techniques. With contributions from Anna Akinchina, Fredrik Carlsson, Samuel Edgecombe, Yoshikatsu Hayashi, Pascal Hebbeker, Niklas Källrot, Björn Linse, Vladimir Lobaskin, Thomas M. Nymand, Alberto Pais, Jurij Rescic, Stefanie Schneider, Marie Skepö, Joakim Stenhammar, Anders Wallqvist, Jos van Rijssel, Erik Wernersson, and Per-Olof Åstrand. First version 1990. Parallel version employing MPI since 1997.

OZ is a software for solving the Ornstein-Zernike equation with a closure (MSA, PY, HNC, RY, ZH, and RHNC) for systems with central forces. First version 1985.

PB is a software for numerically solving the one-dimensional Poisson-Boltzmann equation for different boundary conditions and symmetries. First version 1982.

PGSE is a software for simulation of pulse gradient spin echo attenuations for spins diffusing in restricted spaces of different symmetries with permeable walls. First version 1993.

POLYMER is a software for solving lattice mean-field models containing a mixture of solvents and polymers for homogeneous (Flory-Huggins theory) and heterogeneous (Scheutjens-Fleer theory) solutions extended to polymers possessing internal degrees of freedom. First version 1991.

During 2014, MOLSIM has undergone a large structural reorganization simplifying its use, been extended to handle concave particles of arbitrary shape, and got an enhanced capacity of dynamic analyses. The ideas behind the software MOLSIM have been developed and presented in a research publication.