namd.git
10 hours ago Jérôme HéninInitial support for Python3 16/5216/2 master
2 days ago Giacomo FiorinUpdate Colvars to version 2019-07-19 15/5215/1
13 days ago DavidMerge profiling from devel branch 10/5210/2
2019-07-02 DavidRemove assert from pragma simd 06/5206/1
2019-06-28 radakbExperimental code for serial expanded ensemble in pH... 05/5205/1
2019-06-25 DavidRemove simd assert pragma from Settle 04/5204/2
2019-06-25 Jérôme HéninUpdate Lepton to version 2019-06-02 02/5202/2
2019-06-20 radakbDocumentation for new WCA implementation 03/5203/1
2019-06-12 Mariano SpivakUpdate MOPAC output 96/5196/2
2019-05-30 DavidFix section headings for AMBER and GROMACS 94/5194/1
2019-05-30 DavidFixed bug when overwriting Drude bond parameter 93/5193/1
2019-05-30 radakbUpdate to lonepair and Drude particle bond behavior 55/5155/6
2019-05-29 DavidFix more bugs fetching from texture memory 91/5191/1
2019-05-23 DavidFix bug fetching from texture memory 86/5186/2
2019-05-03 Jim PhillipsMake parameter assignment args const char* and reduce... 63/5163/1
2019-04-19 Jim Phillipsfix illegal memory access in CUDA tile sort key building 09/5109/1
2019-04-15 radakbUpdate toppar files and examples for constant-pH MD 67/5067/4
2019-04-15 Peng Wangsupport cuda10 in config script 08/5008/3
2019-04-02 melomcrUpdated QMMM docs 37/4937/3
2019-04-01 radakbRevamp of alchemical WCA decomposition 18/5018/2
2019-03-29 radakbUpdate default behavior and documentation for Drude 43/5043/2
2019-03-29 radakbOptimize alchemical scaling schedule for LJcorrection 61/4961/3
2019-03-28 melomcrbugfix in QM charge update 64/4864/3
2019-03-27 Jérôme HéninUse NAMD_die when exiting due to errors 32/5032/4
2019-03-18 Jim PhillipsRemove unrecognized xlC -qfloat value fltint 29/5029/1
2019-03-18 Jim PhillipsRevert "Modify xlC flags to avoid CthThread crash" 28/5028/1
2019-02-01 radakbUpdate behavior for alchemical bonded scaling 34/4934/2
2019-01-30 Jim PhillipsMove optimization options to ...OPTS macros 23/4923/2
2019-01-29 Jim PhillipsFix direct calls to SDAG entry methods 08/4908/3
2019-01-18 Jim PhillipsModify xlC flags to avoid CthThread crash 02/4902/2
2019-01-11 DavidFix REST2 config parameter name lookup 90/4890/1
2018-12-21 Giacomo FiorinUpdate Colvars to version 2018-12-18 73/4873/2
2018-12-19 radakbImprove energy conservation of vdwForceSwitching/LJcorr... 69/4869/4
2018-12-14 Giacomo FiorinUpdate Colvars to version 2018-12-14 63/4863/2
2018-12-13 Jim PhillipsFix implicit declarations in C files 62/4862/1
2018-11-27 Nitin BhatRemove unused files that use Charm's cmidirectmanytoman... 26/4826/3
2018-11-15 Giacomo FiorinClarify that soluteScalingFactor is \beta 10/4810/1
2018-11-13 radakbFix LJcorrection behavior in alchemical simulations 08/4808/2
2018-11-09 David HardyUpdate running CUDA and performance tuning 03/4803/4 release-2.13
2018-11-09 Jim PhillipsUpdate release date 00/4800/3
2018-11-09 Jérôme HéninMajor update for deinterleave_IDWS 96/4796/2
2018-11-09 David HardyUpdate user guide front material 99/4799/1
2018-11-08 melomcrAmmended QM/MM documentation 95/4795/1
2018-11-08 David HardyQM/MM documentation in user guide 58/4758/4
2018-11-07 Jérôme HéninDeinterleave IDWS with safe defaults for parseFEP 79/4779/2
2018-11-07 radakbPermit negative pH and pKai 85/4785/1
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
2018-11-07 Julio MaiaAdding error message for large patches on nbond kernels 82/4782/2
2018-11-05 Jim PhillipsWarn that extraBonds angles are cosine-based and allow... 63/4763/3
2018-11-02 radakbDocumentation for stochRescaleHeat keyword 69/4769/2
2018-11-02 Jim PhillipsFix error from copying uninitialized angle parameters... 66/4766/2
2018-11-01 DavidFix uninitialized variable in QM 67/4767/1
2018-10-29 Jim PhillipsUpdate to 2.13. 50/4750/1
2018-10-29 Jim PhillipsImprove error reporting for new CUDA PME device polling 46/4746/1
2018-10-29 Giacomo FiorinSmall improvements to Colvars doc 42/4742/1
2018-10-29 Giacomo FiorinUpdate Colvars version (omitted in previous push) 41/4741/1
2018-10-26 Jim PhillipsDon't pollute global namespace with fake sbrk for Windows 32/4732/1
2018-10-25 radakbEnable work computation with thermostat heat 31/4731/1
2018-10-23 radakbSimplify microscopic inherent pKa calculations 23/4723/2
2018-10-23 Jérôme HéninEven better parsing in deinterleave_IDWS 21/4721/1
2018-10-17 Jim PhillipsImprove error reporting for CUDA device polling 08/4708/1
2018-10-17 Jim PhillipsRebuild dependencies 07/4707/1
2018-10-16 Jérôme HéninFix for deinterleave_idws.py 99/4699/3
2018-10-16 Giacomo FiorinMake pairlisted coordNum variable consistent under... 98/4698/1
2018-10-16 radakbCompute heat transfer and work with stochastic rescaling 93/4693/3 release-2-13-beta-2
2018-10-16 Giacomo FiorinFix broken error message in Lepton colvar functions 92/4692/2
2018-10-16 Jim PhillipsUpdates for 2.13 beta 2 release 91/4691/1
2018-10-15 Jim PhillipsFix segfault in hybrid load balancer in CUDA build 90/4690/1
2018-10-15 Giacomo FiorinFixes and improvements in Colvars doc 89/4689/1
2018-10-12 Giacomo FiorinAllow linear bias to deal with non-scalar variables... 88/4688/2
2018-10-12 Jérôme HéninImprovements to deinterleave_idws.py 87/4687/2
2018-10-12 Jim PhillipsIgnore NOHOSTNAME in CUDA code 86/4686/1
2018-10-10 Jim PhillipsFix hypothetical PME race condition 79/4679/1
2018-10-10 Jim PhillipsRevert "Enable gethostname on Cray XE/XK/XC" 77/4677/1
2018-10-09 Jim PhillipsEnable gethostname on Cray XE/XK/XC 76/4676/1
2018-10-09 Jim PhillipsAvoid CUDA PME unspecified launch failures 73/4673/1
2018-10-08 Jim PhillipsCatch single atom pair constraint failures 65/4665/1
2018-10-02 Giacomo FiorinUse itemize instead of list environment 42/4642/1
2018-10-02 Giacomo FiorinManually remove VMD section of Colvars chapter to appea... 41/4641/1
2018-09-28 Jim PhillipsAvoid potential integer overflow in warp arithmetic 31/4631/1
2018-09-28 Jim PhillipsFix bad CUDA forces with with oversized periodic cell 29/4629/1
2018-09-25 Giacomo FiorinMove #ifdef guards for NAMD_TCL only to context where... 15/4615/1
2018-09-23 Giacomo FiorinProvide basic info (instead of footnote) at top of... 08/4608/1
2018-09-23 Giacomo FiorinRemove diagnostic message from cv command 07/4607/1
2018-09-21 DavidAdd hyperref package into user guide 04/4604/1
2018-09-21 David HardyDocument solute scaling parameters in user guide 93/4593/2
2018-09-18 Jim PhillipsFix memopt CUDA pencil PME hang with oversized periodic... 88/4588/2
2018-09-18 Giacomo FiorinAdd section on changes in Colvars syntax (incl. backwar... 84/4584/2
2018-09-18 David HardyRevert "Fix Colvars user guide documentation" 85/4585/1
2018-09-17 David HardyFix Colvars user guide documentation 81/4581/1
2018-09-17 Jim PhillipsFix pencil PME hang with oversized periodic cell 73/4573/2
2018-09-14 David HardyUpdate documentation for RAMD 72/4572/2
2018-09-14 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
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