Preparation needed to use Simulation Foundry, Version 1.5.
Please read the manual before working with this Simulation Foundry.
Pay careful attention to the installation instructions.
Note the known issues.
Institutions: University of Stuttgarthttps://orcid.org/0000-0001-9119-1778
Well rounded biologist/biotechnologist/biochemist/enzymologist/bioinformatician/computational biologist.
Determination of thermophysical properties (densities, diffusion coefficients, energy contributions) of different methanol-water mixtures using molecular dynamics simulations.
Person responsible: Gudrun Gygli
Follow the instructions in this file to get the necessary software packages to run the Simulation Foundry Version 1.5.
This is a list of errors that can be produced if the Simulation Foundry is not used correctly - the messages are cryptic, hopefully the file is helpful to some.
OPLSAA force field used by GROMACS on the BINAC Supercomputer (chem/gromacs/5.1.4-gnu-4.9, https://wiki.bwhpc.de/e/Category:BwForCluster_BinAC )