Update default behavior and documentation for Drude
[namd.git] / src / SimParameters.C
2019-03-29 radakbUpdate default behavior and documentation for Drude 43/5043/2
2018-11-27 Nitin BhatRemove unused files that use Charm's cmidirectmanytoman... 26/4826/3
2018-11-07 radakbAdd alchIDWSFreq fallback to outputEnergies 70/4770/7
2018-11-07 Jim PhillipsPrint warning if margin greater than 4 83/4783/2
2018-11-05 Jim PhillipsWarn that extraBonds angles are cosine-based and allow... 63/4763/3
2018-10-16 radakbCompute heat transfer and work with stochastic rescaling 93/4693/3 release-2-13-beta-2
2018-09-21 David HardyDocument solute scaling parameters in user guide 93/4593/2
2018-08-24 DavidDo not disable PME CUDA when using REST2 20/4520/1
2018-08-01 DavidDisable incompatible CUDA kernels 29/4429/1
2018-07-31 radakbFix TIP4P water models when using AMBER inputs 24/4424/2
2018-07-28 Julio MaiaFix REST2 CUDA update of LJTable 06/4406/4
2018-06-27 Jérôme HéninInitial version of IDWS 67/4267/9
2018-05-03 DavidFix minor bug with REST2 parameters 11/4111/1
2018-05-02 Wei JiangREST2 implementation in NAMD 88/3588/10
2018-04-24 radakbFinalize stochastic velocity rescaling implementation 49/4049/4
2018-04-20 radakbImplementation of a stochastic velocity rescaling therm... 35/4035/6
2018-02-19 radakbFix lurking bugs for alchLambda/alchLambda2 24/3724/7
2018-01-25 radakbImprove PME performance when toggling alch/LES/PairInte... 61/3561/6
2018-01-18 Jim PhillipsFix "alch off" in scripts failing to disable alchemy... 33/3533/1
2017-12-22 melomcrUpdated selection of point charges and fix bug in PME... 64/3464/4
2017-12-15 Phil MillerFix const correctness warnings about some string literals 32/3432/1
2017-11-11 David HardyFixed lone pair patch for memopt version 03/3303/1
2017-11-09 David HardyAutomatic detection of lonepairs 29/3129/5
2017-08-11 melomcrMinor QM/MM updates: energy output frequency and multip... 98/2898/2
2017-07-17 David HardyMerge "Oops, fix bad path for namdcph.tcl"
2017-07-17 David HardyMerge "Actual example for constant pH using a protein...
2017-07-17 David HardyMerge "Additional example for restarting constant pH"
2017-07-17 David HardyMerge "Initial commit for constant pH (namdcph)"
2017-07-14 melomcrCombined QM/MM updates. 80/2780/6
2017-06-30 Jérôme HéninAllow changing velDCDfile from script 39/2739/1
2017-03-30 Jim PhillipsFrom Antti-Pekka Hynninen, offload bonded terms to...
2017-03-20 Jim PhillipsFrom Joao Ribeiro, add IMDignoreForces option for QwikMD.
2017-02-03 Jim PhillipsGaussian accelerated MD (GaMD) implementation by Andrew...
2016-11-14 Jim PhillipsFrom Marcelo Melo, changes to the execution of selected...
2016-11-07 Jim PhillipsFrom Brian Radak per discussion with Chris Chipot,...
2016-10-30 Jim PhillipsAuto-enable useCkLoop for thread-parallel PME when...
2016-10-27 Jim PhillipsDisable new CUDA kernels for non-orthorhombic cells.
2016-10-27 Jim PhillipsBy default enable new CUDA nonbonded kernel always...
2016-09-29 Jim PhillipsReplace "not" and "and" with "!" and "&&" for MSVC...
2016-09-29 Jim PhillipsQM/MM interface from Marcelo Melo.
2016-09-21 Ryan McGreevyUpdate gscale parameter during runtime functionality...
2016-09-19 Jim PhillipsFrom Brian Radak, make outputEnergies script-settable.
2016-09-14 Jim PhillipsNew CUDA kernels and PME from Antti-Pekka Hynninen...
2016-09-07 Jim PhillipsFrom Brian Radak, alchemical cleanup and disable/re...
2016-09-05 Jim PhillipsAlchemical cleanup from Brian Radak.
2016-07-29 Jim PhillipsAdd config options for Intel Math Kernel Library.
2016-05-24 Jim PhillipsAllow user to disable and re-enable langevin in script...
2016-03-02 Jim PhillipsFrom Antti-Pekka Hynninen, multigrator pressure/tempera...
2016-02-25 Jim PhillipsCheck that OUTPUT_SINGLE_FILE is defined to avoid defau...
2016-02-07 Jim PhillipsAlchemical features from Brian Radak:
2015-12-08 Jim PhillipsFlag LJ tail corrections unimplemented in memopt builds.
2015-11-19 Jim PhillipsFrom Brian Radak, revert vdwForceSwitching with LJcorre...
2015-11-02 Jim PhillipsChanges from Brian Radak:
2015-10-12 Jim PhillipsEliminate spurious "Original numsteps XXX will be ignor...
2015-09-23 Jim PhillipsActually make colvarsConfig optional.
2015-09-04 Jim PhillipsFor CUDA version with fixed atoms, remove warning about...
2015-09-04 Jim PhillipsMake pressure calculation in CUDA version with fixed...
2015-08-07 Jim PhillipsAutomatically enable fixedAtomsForces for fixed atoms...
2015-08-07 Jim PhillipsCUDA optimization and refactoring from Antti-Pekka...
2015-03-11 Jim PhillipsAllow setting proxyTreeBranchFactor without explicity...
2015-03-03 Jim PhillipsImplement asynchronous replica-shared named checkpoints...
2015-01-29 Jim PhillipsMake drudeBondLen, drudeBondConst, and drudeHardWall...
2014-12-04 Jim PhillipsMake alchLambda2 optional with no default as it is...
2014-12-03 Jim PhillipsFor alchemical calculations, replace unnecessary prohib...
2014-12-03 Jim PhillipsAutomatically disable PMEOffload when multiple CUDA...
2014-09-05 Jim PhillipsAllow GBIS CUDA with fixed atoms when fixed atoms force...
2014-06-03 Jim PhillipsModify default PME X pencil layout to optimize Y to...
2014-05-12 Jim PhillipsMIC (Xeon Phi) updates from David Kunzman at Intel:
2014-05-09 Jim PhillipsOffload PME charge gridding and force interpolation...
2014-04-14 Jim PhillipsEnforce that alchemical free energy calculation is...
2014-04-07 Jim PhillipsAdd verboseTopology and disableTopology options for...
2014-02-21 Ryan McGreevyadded gridforcechecksize option for suppressing grid...
2014-01-10 Jim PhillipsUse different default random seed for each replica.
2014-01-09 Jim PhillipsExtend reinitatoms Tcl command to take an optional...
2013-12-13 Jim PhillipsPatch from Maxim Belkin: Fix for linear interpolation...
2013-12-07 David HardyAdd C1 Hermite option for MSM quality
2013-12-05 David HardyAllow user to explicitly set extent of non-periodic...
2013-11-15 Jim PhillipsMIC port updates from David Kunzman of Intel.
2013-11-08 Jim PhillipsAutomatically enable hybrid load balancer for memopt...
2013-11-08 Jim PhillipsAdd eFieldNormalized option, which indicates that eFiel...
2013-11-08 Jim PhillipsFix bugs in alchemical free energy perturbation.
2013-11-06 Jim PhillipsFix smp/multicore race condition in accelMD startup.
2013-11-05 Jim PhillipsNew option restartSaveDcd to break dcd file when writin...
2013-11-05 Jim PhillipsSimpler implementation of multi-DCD output that closes...
2013-11-04 Jim PhillipsAdd replicaUniformPatchGrids option to ensure patch...
2013-11-04 Jim PhillipsAdd parameter introspection to Tcl interface. Name...
2013-10-30 Jim PhillipsAllow modification of restartname in Tcl script.
2013-09-27 Chris Mayneadd multiDCD output
2013-09-12 Jim PhillipsMIC port updates from David Kunzman of Intel.
2013-07-17 Jim PhillipsAvoid race condition by not writing FFTW wisdom file...
2013-07-10 Jim PhillipsPort to Intel Xeon Phi "MIC" accelerator by David M...
2013-06-25 Jim PhillipsAdjust hybridGroupSize to align with node or physical...
2013-05-21 David HardyAdded serial interface for external FMM library.
2013-05-05 Jim PhillipsDefault disable proxyRecvSpanningTree due to memory...
2013-01-24 Chris HarrisonAdding FEP code required for FEP replica exchange ...
2012-12-04 David HardyUsing CkMulticast section broadcasts and reductions...
2012-11-27 Jonathan Lai(JLai - 11/27/12)
2012-11-08 Jim PhillipsAllow maximumMove to be set at runtime - needed to...
2012-11-02 Jim PhillipsEnable velocityQuenching to coexist with langevin and...
2012-10-22 Eric BohmAdd ldbUnloadOutputPEs and noPatchesOnOutputPEs feature...
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