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Winmostar tutorial: Gromacs Viscosity・Dielectric constant
Winmostar tutorial: Gromacs Viscosity・Dielectric constant
Gromacs
Viscosity・Dielectric constant
V8.007
①-D
①-C
①-A ①-B Equilibration
Equilibration
Equilibration Equilibration constant Density adjustments
constant
energy minimization constant temp. MD temp./pressure MD
temp./pressure MD
(obtain avg. vol.)
①-F ②
①-E
Equilibration Product run
Equilibration Temperature
No temp./pressure No temp./pressure Analysis
constant temp. MD adjustments
restraints restraints
(speed regeneration)
(obtain avg. temp.)
Notes:
• The number of steps required for equilibration depends on the type of molecule and initial
density varies and may be different from this example.
• To obtain accurate and reproducible results, the calculation requires long simulation times.
• The method for interaction calculations and/or the force field also affect the simulation results.
• When you change the installation path for Cygwin from the default one,
specify it on the preference panel.