namd.git
2018-11-27 Nitin BhatRemove unused files that use Charm's cmidirectmanytoman... 26/4826/3 master
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
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
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