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Activity Issues Changesets Wiki edits Subprojects. Added option to dump a top file from gmxdump. David van der Spoel Various checks to make sure bad combinations of options don't get through. First attempts at supporting GAFF. Simpler memory semantics for analysis runner. The trajectory analysis runner no longer takes ownership of the analysis module, making the interface a bit cleaner Converted rest of selection unit tests.
Now all existing unit tests use the new reference data framework. Added support for gromacs pdb2gmx option trading variables in the selections Seem to have things gromacs pdb2gmx option trading for storing the dhdl in the.
Added selection unit tests using new framework. Added unit tests or converted old ones for simple selection keywords using the new reference data framework.
Added test framework for reference runs. The framework allows one to write a test such that it can be invoked to produce its own reference data that subsequen Added functions for path and dir manipulation. These functions should hide OS-specific functionality behind a common interface. Tried to implement them using only Changed some pointer arrays to double pointers.
This arose when gromacs pdb2gmx option trading code was functionalized. Moved few more files from gentop. Updated David van der Spoel New David van der Spoel Added basic molprop stuff David van der Spoel Fixed typo David van der Spoel Committing it now so that it deosn't get lost Should have no eff Moved lots of files from gentop.
Added some stuff to poldata David van der Spoel Added nmsimplex to gmxlib. Made updates in poldata stuff. Updated the header file to match function definitions Erik Marklund Added an inert H-atomtype for qhop.
Merge branch 'releasepatches' Christoph Junghans Commented out obsolete code Erik Marklund Fixed typos, comented out obsolete code. Added biMap to map bonded interaction on the restype Erik Marklund Added preprocessor stuff to avoid defining things twice if included twice.
Moved topology related functions from qhop. But default assinging doesn't Makes it work correctly but unnessary barrier should be removed for performance reasons Roland Schulz Merge branch 'master' of git. Fixed order in bonded force table.
Added indexing of ilists and avoiding unnecessaty ns. Fixed minor issue with replica exchange If the user chose mdrun -replex that was not a multiple of nstcalcenergy, then replica exchange could occur when ener Fixed more PBC and indexing stuff. Fixed the pbc cluster option of trjconv by switching to a slower algorithm Erik Lindahl Merge branch 'releasepatches' into orderparm Merged in some new code from Bjorn Steen Saethre.
Made some changes for cmake compilation David van der Spoel Merge branch 'releasepatches' into alexandria David van der Spoel Merge branch 'releasepatches' of git git. Added one and fixed one reference in copyrite. Merge branch 'releasepatches' into qhop Conflicts: LJ-parameters are now changed too.
Commit needed due to file system repair. Minor fixes Mark Abraham IssueID Mark Abraham Improved grompp documentation Added clarification points about whether coordinates come from -t or -c files, reworded the recommendations about res Added some more comments gromacs pdb2gmx option trading the algorithm for fractional andersen Michael Shirts To determine the number, samples from Poisson distribution, which is not quite the binomial distribution, but for gromacs pdb2gmx option trading rates, should be fine.
Andersen temperature control with massive stochastic collisions now gromacs pdb2gmx option trading on multiple threads. Will now try on MPI. The bug caused the masses and invmasses to be incorrect. Improved genion -h Explicit mention is now made of the need to use the correct molecule names for ions with -pname and -nname, and in th This makes it easy to report the average second Merge branch 'releasepatches' Conflicts: Various small changes to the man pages.
Small fix for editconf related to formatting consistency. IssueID Justin Lemkul A few more minor edits to topology section Justin Lemkul Minor fixes to topology chapter Justin Lemkul Removed most autoconf-related files.
Left a few Makefile. Minor wording fixes Mark Abraham Make a few subsection hyperlinks work Mark Abraham These were changed to the lat The documentation now walks through the basic structure of the template, but it does not explain all the details. Log files with free energies and weights now only printed when Expanded ensemble methods are used.
Minor improvements to new specbond. A few more fixes Justin Lemkul Few tweaks for consistency throughout the document. Added section reference for specbond. Added a new section for specbond. The latter was missing from the. Made gmxdump error message clearer. The old message was a bit cryptic about both the reason for the error, gromacs pdb2gmx option trading the suggested course of action.
Added code to print out the current lambda vector for clarity. Mostly formatting issues in the source code, making it hopefully gromacs pdb2gmx option trading bit easier to read and keep track of.
Tons of tiny changes to documentation. Manual looks prettier now. Make default option values more flexible. Added a new method that only provides default values for options that are set, but for which no value is provided.
Trivial fixes to program descriptions. To keep everything gromacs pdb2gmx option trading the manual consistent, a few names must be changed to reflect the new gromacs pdb2gmx option trading scheme that has be Fixes to the demo script. Various typographical and editorial changes, no major changes to functionality. Fixes to methanol and mixed demos. Issue ID Justin Lemkul Removed non-existent program and redundant information to clean up manual Justin Lemkul Added common unit gromacs pdb2gmx option trading utilities.