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Fix the cobined bending-torsion potential entry in reference manual
2021-10-22
Magnus Lundborg
Avoid comparing Simd types to real 0 when making masks...
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2021-10-21
Magnus Lundborg
Minor code clean-up in the NB FEP kernel.
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2021-10-21
Magnus Lundborg
Improve variable naming in NB FEP kernel for loop.
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2021-09-29
Magnus Lundborg
SIMD support for nonbonded free-energy kernels
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2021-09-27
Magnus Lundborg
[RFC] Change nonbonded-fep-test reference data to analytical...
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2021-09-13
Magnus Lundborg
Calculate FEP (GPU) splines for all atoms.
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2021-03-02
Magnus Lundborg
Disable awh-potential=convolved when using AWH with...
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2021-02-26
Magnus Lundborg
Introduce a check (in grompp) that AWH FEP sampling...
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2020-12-14
Magnus Lundborg
Fix incorrect AWH free-energy output with multiple...
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2020-12-10
Magnus Lundborg
Improved variable names in FEP nonbonded kernel
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2020-12-04
Magnus Lundborg
Added scalar functions cbrt as well as masked Rcp
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2020-11-23
Magnus Lundborg
Properly check if there are perturbed constraints or...
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2020-11-05
Magnus Lundborg
Set pbcatom_input in order to pass later checks
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2020-11-03
Magnus Lundborg
Remove TODO regarding AWH cover threshold along lambda...
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2020-10-16
Magnus Lundborg
When loading AWH user data do not convolve the bias...
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2020-10-09
Magnus Lundborg
AWH: Remove random term from FEP tests
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2020-09-21
Magnus Lundborg
AWH avoid constructors only differing in parameter...
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2020-09-03
Magnus Lundborg
Print lambda state to log file if using AWH for FEP.
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2020-08-25
Magnus Lundborg
Avoid log(0) if probability is too low
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2020-08-20
Magnus Lundborg
Make it possible to use FEP lambda states as a reaction...
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2020-07-20
Magnus Lundborg
Two sets of coefficients for Coulomb FEP PME on GPU
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2020-03-04
Magnus Lundborg
Separate AWH parameter reading and checking
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2020-03-03
Magnus Lundborg
Store dHdL for all neighbor lambdas
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2020-02-25
Magnus Lundborg
Fix out of sync checkpoint files in simulations sharing...
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2020-01-29
Magnus Lundborg
More SIMD preparations in the FE calculations
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2020-01-24
Magnus Lundborg
Removed SC RPower 48 from FEP kernel
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2020-01-23
Magnus Lundborg
Minor cosmetic improvements in AWH
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2019-09-24
Magnus Lundborg
Add .part0001. to files from the first run with -noappend.
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2019-09-11
Magnus Lundborg
Tidy up the FE kernel
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2019-09-10
Magnus Lundborg
More templating of gmx_nb_free_energy_kernel()
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2019-09-04
Magnus Lundborg
Inline functions of calculations of FE interaction...
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2019-08-30
Magnus Lundborg
Changed some variables from SCReal to real in FE kernel.
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2019-07-03
Magnus Lundborg
Vectorize GPU bonded data.
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2019-06-30
Magnus Lundborg
Cleaning up the GPU bonded kernel
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2019-06-28
Magnus Lundborg
Fused GPU bonded kernels
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2018-12-14
Magnus Lundborg
Set HAVE_LMFIT properly
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2018-11-29
Magnus Lundborg
Make pull with COM from previous step work with MPI
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2018-10-16
Magnus Lundborg
Move gmx_ffparams_t to forcefieldparameters
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2018-10-15
Magnus Lundborg
Enable output of average pull force and positions.
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2018-10-03
Magnus Lundborg
Allow using COM of previous step as PBC reference
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2018-09-26
Magnus Lundborg
Added pullCheckPbcWithinGroup() to check one group
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2018-09-25
Magnus Lundborg
Add margin as input to pullGroupObeysPbcRestrictions
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2018-09-21
Magnus Lundborg
Fixes a bug in pull group size calculation
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2018-09-07
Magnus Lundborg
Check q perturbation when PME on GPU is tested
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2018-06-04
Magnus Lundborg
Write lambdas and box to TNG at correct intervals
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2018-03-29
Magnus Lundborg
Improved check of if only forces are computed in do_pairs()
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2017-12-05
Magnus Lundborg
SIMD accelerated Urey-Bradley
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2017-11-18
Magnus Lundborg
Added Magnus Lundborg as contributor in the manual.
Added
Magnus Lundborg
as contributor in the manual.
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2017-11-08
Magnus Lundborg
Update to TNG v 1.8.1
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2017-10-13
Magnus Lundborg
Do not include headers related to ObservablesHistory
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2017-10-03
Magnus Lundborg
Write atom masses and partial charges to TNG
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2017-06-11
Magnus Lundborg
Updated TNG to version 1.8
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2015-12-05
Magnus Lundborg
Write forces and velocities to compressed TNG.
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2015-11-30
Magnus Lundborg
Fixed typos in output.
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2015-11-25
Magnus Lundborg
Use local variables instead of those in *ir.
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2015-06-24
Magnus Lundborg
Update header when appending to TNG file.
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2015-06-12
Magnus Lundborg
TNG version 1.7.6
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2015-05-16
Magnus Lundborg
TNG version 1.7.5
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2015-04-21
Magnus Lundborg
TNG version 1.7.3
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2014-11-24
Magnus Lundborg
When writing TNG the input must contain molecule data.
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2014-09-02
Magnus Lundborg
TNG Fix for GMX_DOUBLE builds and where ZLIB is not...
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2014-09-02
Magnus Lundborg
Fix data block length when uncompressing TNG data.
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2014-09-01
Magnus Lundborg
TNG: Handle large files on 32 bit systems.
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2014-09-01
Magnus Lundborg
When writing TNG include file closing in wallcycle.
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2014-08-21
Magnus Lundborg
Fixed TNG memory alignment problem and reset pointers.
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2014-07-05
Magnus Lundborg
Fix bug causing reading next frame not to stop.
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2014-07-05
Magnus Lundborg
Fix tng_num_frame_sets_get() with no frame sets.
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2014-06-28
Magnus Lundborg
Update TNG build system
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2014-06-24
Magnus Lundborg
Improved check to decide if to add chain/residue.
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2014-06-19
Magnus Lundborg
Bumped the TNG library to the latest version.
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2014-05-31
Magnus Lundborg
Fix bug writing TNG output from dump.
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2014-05-31
Magnus Lundborg
Bug fix in the TNG library to improve reading.
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2014-04-24
Magnus Lundborg
More efficient TNG selection group creation
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2014-04-16
Magnus Lundborg
Fixed bug inverting compression precision.
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2014-03-01
Magnus Lundborg
Bumped TNG to latest version.
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2014-02-13
Magnus Lundborg
One more bump of the TNG version.
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2014-02-13
Magnus Lundborg
Removed option to use OpenMP with the TNG library.
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2014-02-12
Magnus Lundborg
Enable TNG builds on Windows by default.
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2014-02-12
Magnus Lundborg
Bumped TNG to latest version.
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2014-02-11
Magnus Lundborg
Added information about how to cite the TNG paper.
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2014-01-20
Magnus Lundborg
Add TNG writing and reading support
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2013-10-29
Magnus Lundborg
Fixed memory leak in gmxdump.
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2013-09-02
Magnus Lundborg
Set upper case of FFTW variable at the right place.
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2013-04-29
Magnus Lundborg
Fixes "Function type U-B not implemented in ip_pert."
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