Ascalaph Designer
Encyclopedia
Molecular modelling
Molecular modelling encompasses all theoretical methods and computational techniques used to model or mimic the behaviour of molecules. The techniques are used in the fields of computational chemistry, computational biology and materials science for studying molecular systems ranging from small...
package for molecular design and simulations. It provides a graphical environment for the common programs of quantum and classical molecular modelling NWChem
NWChem
NWChem is an ab initio computational chemistry software package which also includes quantum chemical and molecular dynamics functionality.It was designed to run on high-performance parallel supercomputers as well as conventional workstation clusters. It aims to be scalable both in its ability to...
, Firefly
PC GAMESS
PC GAMESS/Firefly is an ab initio computational chemistry program for Intel-compatible x86, x86-64 processors based on GAMESS sources. However, it has mostly been rewritten , especially in platform-specific parts , mathematic functions , and quantum chemical methods PC GAMESS/Firefly is an ab...
, CP2K
CP2K
CP2K is a freely available program, written in Fortran 95, to perform atomistic and molecular simulations of solid state, liquid, molecular and biological systems...
and MDynaMix
MDynaMix
MDynaMixis a general purpose molecular dynamics software package for simulations mixtures of molecules,interacting by AMBER/CHARMM like force fields in a periodic boundary conditions....
. The molecular mechanics
Molecular mechanics
Molecular mechanics uses Newtonian mechanics to model molecular systems. The potential energy of all systems in molecular mechanics is calculated using force fields...
calculations cover model building, energy optimizations and molecular dynamics
Molecular dynamics
Molecular dynamics is a computer simulation of physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a period of time, giving a view of the motion of the atoms...
. The Firefly/PC GAMESS
PC GAMESS
PC GAMESS/Firefly is an ab initio computational chemistry program for Intel-compatible x86, x86-64 processors based on GAMESS sources. However, it has mostly been rewritten , especially in platform-specific parts , mathematic functions , and quantum chemical methods PC GAMESS/Firefly is an ab...
covers a wide range of quantum chemistry
Quantum chemistry
Quantum chemistry is a branch of chemistry whose primary focus is the application of quantum mechanics in physical models and experiments of chemical systems...
methods.