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Force-Field OrganizationTable of contentsNo headersThe different force fields should be re-organized in separate directories. A possible structure for the share/gromacs directory would be share/gromacs share/gromacs/tutor share/gromacs/html share/gromacs/force_field share/gromacs/force_field/gromos_XXX share/gromacs/force_field/encads_XXX share/gromacs/force_field/encadv_XXX share/gromacs/force_field/oplsaa_XXX share/gromacs/force_field/amber99_XXX share/gromacs/force_field/amber03_XXX share/gromacs/solvent share/gromacs/misc where the XXX represent different versions of the force fields. Each of the force field directories can also hold topologies for solvent molecules, although it would be great to put all that in rtp files instead. The new solvent directory would contain different equilibrated solvents for use in e.g. genbox. The directory misc would contain miscellaneous other files, like the Cool Quote database. |