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Improved variable names in FEP nonbonded kernel
2020-12-10 Magnus LundborgImproved variable names in FEP nonbonded kernel
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2020-12-04 Magnus LundborgAdded scalar functions cbrt as well as masked Rcp
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2020-11-23 Magnus LundborgProperly check if there are perturbed constraints or...
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2020-11-05 Magnus LundborgSet pbcatom_input in order to pass later checks
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2020-11-03 Magnus LundborgRemove TODO regarding AWH cover threshold along lambda...
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2020-10-16 Magnus LundborgWhen loading AWH user data do not convolve the bias...
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2020-10-09 Magnus LundborgAWH: Remove random term from FEP tests
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2020-09-21 Magnus LundborgAWH avoid constructors only differing in parameter...
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2020-09-03 Magnus LundborgPrint lambda state to log file if using AWH for FEP.
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2020-08-25 Magnus LundborgAvoid log(0) if probability is too low
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2020-08-20 Magnus LundborgMake it possible to use FEP lambda states as a reaction...
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2020-07-20 Magnus LundborgTwo sets of coefficients for Coulomb FEP PME on GPU
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2020-03-04 Magnus LundborgSeparate AWH parameter reading and checking
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2020-03-03 Magnus LundborgStore dHdL for all neighbor lambdas
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2020-02-25 Magnus LundborgFix out of sync checkpoint files in simulations sharing...
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2020-01-29 Magnus LundborgMore SIMD preparations in the FE calculations
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2020-01-24 Magnus LundborgRemoved SC RPower 48 from FEP kernel
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2020-01-23 Magnus LundborgMinor cosmetic improvements in AWH
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2019-09-24 Magnus LundborgAdd .part0001. to files from the first run with -noappend.
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2019-09-11 Magnus LundborgTidy up the FE kernel
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2019-09-10 Magnus LundborgMore templating of gmx_nb_free_energy_kernel()
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2019-09-04 Magnus LundborgInline functions of calculations of FE interaction...
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2019-08-30 Magnus LundborgChanged some variables from SCReal to real in FE kernel.
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2019-07-03 Magnus LundborgVectorize GPU bonded data.
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2019-06-30 Magnus LundborgCleaning up the GPU bonded kernel
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2019-06-28 Magnus LundborgFused GPU bonded kernels
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2018-12-14 Magnus LundborgSet HAVE_LMFIT properly
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2018-11-29 Magnus LundborgMake pull with COM from previous step work with MPI
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2018-10-16 Magnus LundborgMove gmx_ffparams_t to forcefieldparameters
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2018-10-15 Magnus LundborgEnable output of average pull force and positions.
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2018-10-03 Magnus LundborgAllow using COM of previous step as PBC reference
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2018-09-26 Magnus LundborgAdded pullCheckPbcWithinGroup() to check one group
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2018-09-25 Magnus LundborgAdd margin as input to pullGroupObeysPbcRestrictions
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2018-09-21 Magnus LundborgFixes a bug in pull group size calculation
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2018-09-07 Magnus LundborgCheck q perturbation when PME on GPU is tested
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2018-06-04 Magnus LundborgWrite lambdas and box to TNG at correct intervals
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2018-03-29 Magnus LundborgImproved check of if only forces are computed in do_pairs()
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2017-12-05 Magnus LundborgSIMD accelerated Urey-Bradley
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2017-11-18 Magnus LundborgAdded Magnus Lundborg as contributor in the manual.
Added Magnus Lundborg as contributor in the manual.
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2017-11-08 Magnus LundborgUpdate to TNG v 1.8.1
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2017-10-13 Magnus LundborgDo not include headers related to ObservablesHistory
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2017-10-03 Magnus LundborgWrite atom masses and partial charges to TNG
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2017-06-11 Magnus LundborgUpdated TNG to version 1.8
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2015-12-05 Magnus LundborgWrite forces and velocities to compressed TNG.
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2015-11-30 Magnus LundborgFixed typos in output.
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2015-11-25 Magnus LundborgUse local variables instead of those in *ir.
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2015-06-24 Magnus LundborgUpdate header when appending to TNG file.
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2015-06-12 Magnus LundborgTNG version 1.7.6
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2015-05-16 Magnus LundborgTNG version 1.7.5
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2015-04-21 Magnus LundborgTNG version 1.7.3
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2014-11-24 Magnus LundborgWhen writing TNG the input must contain molecule data.
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2014-09-02 Magnus LundborgTNG Fix for GMX_DOUBLE builds and where ZLIB is not...
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2014-09-02 Magnus LundborgFix data block length when uncompressing TNG data.
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2014-09-01 Magnus LundborgTNG: Handle large files on 32 bit systems.
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2014-09-01 Magnus LundborgWhen writing TNG include file closing in wallcycle.
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2014-08-21 Magnus LundborgFixed TNG memory alignment problem and reset pointers.
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2014-07-05 Magnus LundborgFix bug causing reading next frame not to stop.
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2014-07-05 Magnus LundborgFix tng_num_frame_sets_get() with no frame sets.
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2014-06-28 Magnus LundborgUpdate TNG build system
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2014-06-24 Magnus LundborgImproved check to decide if to add chain/residue.
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2014-06-19 Magnus LundborgBumped the TNG library to the latest version.
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2014-05-31 Magnus LundborgFix bug writing TNG output from dump.
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2014-05-31 Magnus LundborgBug fix in the TNG library to improve reading.
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2014-04-24 Magnus LundborgMore efficient TNG selection group creation
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2014-04-16 Magnus LundborgFixed bug inverting compression precision.
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2014-03-01 Magnus LundborgBumped TNG to latest version.
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2014-02-13 Magnus LundborgOne more bump of the TNG version.
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2014-02-13 Magnus LundborgRemoved option to use OpenMP with the TNG library.
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2014-02-12 Magnus LundborgEnable TNG builds on Windows by default.
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2014-02-12 Magnus LundborgBumped TNG to latest version.
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2014-02-11 Magnus LundborgAdded information about how to cite the TNG paper.
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2014-01-20 Magnus LundborgAdd TNG writing and reading support
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2013-10-29 Magnus LundborgFixed memory leak in gmxdump.
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2013-09-02 Magnus LundborgSet upper case of FFTW variable at the right place.
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2013-04-29 Magnus LundborgFixes "Function type U-B not implemented in ip_pert."
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The ultimate molecular dynamics simulation package