namd.git
22 hours ago David HardyDocument solute scaling parameters in user guide 93/4593/2 master
3 days ago Jim PhillipsFix memopt CUDA pencil PME hang with oversized periodic... 88/4588/2
3 days ago Giacomo FiorinAdd section on changes in Colvars syntax (incl. backwar... 84/4584/2
3 days ago David HardyRevert "Fix Colvars user guide documentation" 85/4585/1
4 days ago David HardyFix Colvars user guide documentation 81/4581/1
4 days ago Jim PhillipsFix pencil PME hang with oversized periodic cell 73/4573/2
7 days ago David HardyUpdate documentation for RAMD 72/4572/2
7 days ago Giacomo FiorinState long-term support of old-style walls without... 70/4570/2
2018-09-08 Giacomo FiorinWarn about near-zero mass atoms in Colvars 58/4558/1
2018-09-07 Giacomo FiorinIssue warning when atom has tiny mass but is part of... 57/4557/2
2018-09-07 DavidUpdate grant numbers 56/4556/2 release-2-13-beta-1
2018-09-07 Jim PhillipsUpdate version number in user guide. 55/4555/1
2018-09-07 DavidUpdate RAMD to version 5.0.4 54/4554/2
2018-09-07 David HardyUpdates for 2.13 beta 1 release 46/4546/2
2018-09-07 Jim PhillipsRemove CUDALINKOPTS from Linux-POWER 53/4553/1
2018-09-07 Jim PhillipsBuild Win64 with CUDA 9.1 for Pascal and Volta 52/4552/1
2018-09-07 Giacomo FiorinUpdate Colvars to version 2018-09-07 49/4549/1
2018-09-06 Giacomo FiorinUpdate Colvars to version 2018-08-29 47/4547/1
2018-08-31 radakbPreliminary implementation of colinear lonepairs 22/4522/4
2018-08-24 DavidDo not disable PME CUDA when using REST2 20/4520/1
2018-08-23 Jim PhillipsPME CUDA recalculate self-energy term 16/4516/1
2018-08-17 Jim PhillipsSpeed up diffbinpdb 85/4485/1
2018-08-08 Jim PhillipsAvoid large messages in memopt atom distribution 61/4461/1
2018-08-02 Chris MaffeoAdded documentation for 'gridforcescaleupdate' tcl... 31/4431/1
2018-08-01 DavidDisable incompatible CUDA kernels 29/4429/1
2018-08-01 Ronak BuchRemove superfluous CkQdMsg parameters in Node 27/4427/2
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
2018-07-26 DavidFix QM/MM memory allocation error 00/4400/1
2018-07-24 DavidImprove CUDA error checking 92/4392/2
2018-07-17 radakbFix bug for Drude systems without lonepairs 64/4364/1
2018-07-17 radakbFix HMR bug in constant-pH MD 63/4363/1
2018-07-14 Giacomo FiorinDo not set dummy unit cell vectors along non-periodic... 34/4334/2
2018-07-10 radakbImprovements to random number routines used in constant... 37/4337/1
2018-07-09 radakbBug fixes in Monte Carlo functionality 27/4327/4
2018-06-27 Jérôme HéninInitial version of IDWS 67/4267/9
2018-06-20 Jim PhillipsWork around gcc 6.3.0 vectorizer bug on Cray XE/XK... 87/4287/1
2018-06-18 Ronak BuchAdd support for Charm++'s change to use 64 bit ID for... 45/4245/9
2018-06-14 Ronak BuchRemove unused stores to fields 2 and 3 of the element id 48/4248/4
2018-06-14 Jim PhillipsFix bug in PDB destructor 63/4263/1
2018-06-06 Jim PhillipsDon't initialize CUDA before fork in Charm++ startup 44/4244/1
2018-05-31 Giacomo FiorinFix compilation error with gcc 4.4 (update Colvars... 38/4238/1
2018-05-15 Giacomo FiorinUpdate Colvars to version 2018-05-15 75/4175/2
2018-05-14 radakbUpdate/fix incomplete behavior of nonbondedScaling 72/4172/1
2018-05-11 Jim PhillipsFix config file parameter introspection bug 68/4168/1
2018-05-08 Jim PhillipsAvoid placing extra PME load on first node 47/4147/1
2018-05-07 radakbBug-fix for cphrst writing with Constant-pH MD 40/4140/2
2018-05-04 Jim PhillipsRequire NAMDJSBLOCKIO environment variable for js block IO 30/4130/2
2018-05-04 DavidUpdate molfile plugin from John 29/4129/1
2018-05-03 DavidFix minor bug with REST2 parameters 11/4111/1
2018-05-02 Giacomo FiorinUpdate Colvars to version 2018-04-29 98/4098/1
2018-05-02 Wei JiangREST2 sample 93/3593/6
2018-05-02 Wei JiangREST2 implementation in NAMD 88/3588/10
2018-04-27 radakbDocumentation for stochastic velocity rescaling 78/4078/3
2018-04-27 Jim PhillipsDrop Tcl USE_COMPAT_CONST and use const char* 71/4071/1
2018-04-26 Ronak BuchRemove deprecated calls to cufftSetCompatibilityMode 69/4069/1
2018-04-25 DavidRemove unused code 57/4057/2
2018-04-24 radakbFinalize stochastic velocity rescaling implementation 49/4049/4
2018-04-21 Jim PhillipsFix passing string literal to non-const 42/4042/1
2018-04-20 David HardyAdd Doxygen comments 38/4038/1
2018-04-20 radakbImplementation of a stochastic velocity rescaling therm... 35/4035/6
2018-04-16 radakbCleanup JSON IO for constant-pH MD 04/4004/2
2018-04-11 Giacomo FiorinUpdate Colvars to version 2018-04-11 79/3979/1
2018-03-29 radakbConstant-pH - more config and restart format updates 20/3920/1
2018-03-26 radakbFix ordering error when updating parameters for Constan... 03/3903/1
2018-03-23 radakbMinor updates and fixes for constant-pH MD 93/3893/3
2018-03-20 Jim PhillipsRebuild Make.depends 80/3880/1
2018-03-18 Jim PhillipsControl CUDA runtime thread affinity 76/3876/1
2018-03-14 Giacomo FiorinUpdate Colvars to version 2018-03-14 49/3849/1
2018-03-12 Jim PhillipsFix Lowe-Andersen thermostat on KNL 38/3838/1
2018-03-08 radakbUser guide updates for constant-pH MD 23/3823/2
2018-03-08 radakbFix bug when aliasing titratable residue names with... 22/3822/2
2018-03-07 Giacomo FiorinComment on the effects of wrapAll and wrapWater in... 18/3818/1
2018-03-02 radakbConstant-pH MD: Revisions and new functionality 94/3794/3
2018-02-24 Giacomo FiorinUpdate Colvars to version 2018-02-24 69/3769/1
2018-02-23 radakbUpdates and fixes to constant pH 68/3768/1
2018-02-21 Jim PhillipsClean up Projections tracing for CUDA offload 53/3753/1
2018-02-20 Jim PhillipsFix message priorities for CUDA offload 50/3750/1
2018-02-19 Jim PhillipsChange multicore-linux64 to multicore-linux-x86_64 43/3743/2
2018-02-19 Jim PhillipsTranslate config script from csh to bash 38/3738/2
2018-02-19 radakbFix lurking bugs for alchLambda/alchLambda2 24/3724/7
2018-02-19 Jérôme HéninUpdates to abf_integrate 39/3739/1
2018-02-13 Jim PhillipsInclude PCI bus address in all CUDA error messages 16/3716/1
2018-02-06 Jim PhillipsImprove CUDA device selection error checking 34/3634/1
2018-01-29 radakbFix alchemical coupling + LJcorrection 85/3585/2
2018-01-26 Jim PhillipsFix CUDA with multiple processes per host 74/3574/2
2018-01-26 radakbExpanded alchemical functionality: Drude and CMAP 69/3569/2
2018-01-25 Jim PhillipsRebuild dependencies 72/3572/1
2018-01-25 radakbImprove PME performance when toggling alch/LES/PairInte... 61/3561/6
2018-01-24 radakbFix PNG for constant pH execution flowchart 68/3568/1
2018-01-23 DavidUpdate arch files for Linux POWER CUDA 56/3556/2
2018-01-23 Jim PhillipsRemove commented code now in DeviceCUDA.C 59/3559/1
2018-01-23 DavidUpdate Charm++ to 6.8.2 55/3555/2
2018-01-23 Jim PhillipsFix User's Guide build 48/3548/2
2018-01-23 Jim PhillipsFix config script for CUDA builds 49/3549/1
2018-01-19 radakbFix/update constant pH MD user guide 39/3539/1
2018-01-18 Jim PhillipsFix "alch off" in scripts failing to disable alchemy... 33/3533/1
2018-01-11 Jim PhillipsFix Windows link error 04/3504/1
2017-12-22 melomcrUpdated selection of point charges and fix bug in PME... 64/3464/4
2017-12-20 Jim PhillipsFix integer overflows for exclusion counts 56/3456/1
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