Fix REST2 config parameter name lookup
[namd.git] / src / NamdState.C
2019-01-11 DavidFix REST2 config parameter name lookup 90/4890/1
2018-05-02 Wei JiangREST2 implementation in NAMD 88/3588/10
2017-03-29 Jim PhillipsMinimal change for testing billion-atom systems.
2016-11-24 Jim PhillipsFrom Marcelo Melo: Fixed bug in execution of user-defin...
2016-09-29 Jim PhillipsQM/MM interface from Marcelo Melo.
2016-09-07 Jim PhillipsFrom Brian Radak, alchemical cleanup and disable/re...
2016-02-07 Jim PhillipsAlchemical features from Brian Radak:
2015-12-29 Jim PhillipsEnable reloading molecular structure, either from a...
2015-09-25 Jim PhillipsReplace CkExit() with NAMD_bug() or BackEnd::exit(...
2014-08-29 Jim PhillipsFix grid forces, etc. for memopt builds.
2012-11-27 Jonathan Lai(JLai - 11/27/12)
2012-08-07 Jim PhillipsEnable harmonic constraints for memory optimized builds...
2012-03-17 Jim PhillipsProper fix to keep Go forces from breaking alchemical...
2012-03-08 Chris HarrisonBeginning initial integration of NAMD-OPENATOM QM/MM...
2012-02-17 Jim PhillipsFix memory-optimized builds by disabling Go forces.
2012-02-17 Jim PhillipsGo forces implementation from Jonathan Lai.
2011-05-25 Jim PhillipsDon't copy binary coordinates into pdb file until after...
2011-03-09 Jim PhillipsRemove "using namespace std" (or any other namespace...
2010-11-13 Chao MeiA completely fresh implementation of Parallel IO implem...
2010-06-29 Jim PhillipsMake langevin dynamics work with parallel I/O.
2010-05-20 Jim Phillipseliminate erroneous warnings about langevin and fixed...
2010-04-23 Osman SaroodParallelIO Checkin
2010-02-04 Jim PhillipsUse migration groups based on lone pair hosts rather...
2010-01-22 David HardyCan now set quartic restraints on Drude bonds to keep...
2009-06-17 Robert BrunnerChanged conf file keywords [m]gridforceqcol to [m]gridf...
2009-06-14 Chris HarrisonMerged FEP and TI code into shared common interface...
2009-06-03 Chris HarrisonUpdated src/Molecule.C, src/Molecule.h and src/NamdStat...
2009-05-21 Chao MeiFixed the bug for memory optimized version when extraBo...
2009-03-26 Jim PhillipsPrint atom and mass density during structure summary...
2009-02-24 Chao Mei1. rewrite the module for compressing the psf file...
2008-12-16 Jim PhillipsFixed bugs in plugin-based file reader, now handles...
2008-12-15 Chao MeiAdded support for initializing Molecule and PDB object...
2008-10-23 Robert BrunnerChecking in multiple grid force code. Old grid force...
2008-10-01 David HardyCalculate number of degrees of freedom and related...
2008-09-29 Peter FreddolinoProperly deduct lonepair degrees of freedom from the...
2008-09-24 Abhinav Bhatele1. timing information at various places
2008-06-30 Chris Harrison*** added new softcore FEP and TI ***
2008-03-20 Jim PhillipsFix crash when using constraints with amber coordinate...
2007-08-02 Chao MeiTo support reading extra bonds from a separate file...
2007-05-25 Chao MeiWhen building constraints parameters (Molecule::build_c...
2007-04-02 Chao Meiadd an expected number atoms to the PDB constructor...
2007-03-30 Jim PhillipsAdded extraBonds and extraBondsFile config options...
2007-03-21 David WellsModifications to Gridforce:
2007-03-16 Chao MeiAdd codes to call a function which compress the psf...
2006-12-18 David WellsModifications for new feature, a Grid-based SMD feature...
2006-08-15 Jim PhillipsAdded support for "CMAP" crossterms from CHARMM31 force...
2006-07-21 Jim PhillipsFatal error when pdb and psf atom counts don't match.
2006-06-07 Jim PhillipsJustin's new pressure profile patch.
2005-10-31 Jim PhillipsAdd fflush(stdout) calls to give user feedback on CRAY...
2005-10-14 Gengbin Zhengminor change to work around a compiler bug with gcc...
2003-04-09 Barry IsralewitzBarry's torque application method. "Stirring" atoms...
2003-04-07 Justin GullingsrudAdded "measure { consForceConfig <atomlist> <forcelist...
2002-05-24 Ilya Balabinadded local torqueing for atoms -- Ilya
2002-05-21 Justin GullingsrudPair interaction changes. Can no longer compute pair...
2002-05-14 Ilya BalabinChanged atom dragging protocol and interface -- Ilya
2002-05-06 Justin GullingsrudLES scaling must now be at least as large as the highes...
2002-04-26 Justin GullingsrudAdded ability to calculate interaction energy between...
2002-03-22 Jim PhillipsMultiple changes, including ability to disable temperat...
2002-02-21 Jim PhillipsIlya Balabin's dragging method.
2002-02-19 Jim PhillipsLocally enhanced sampling.
2002-02-12 Jim PhillipsFree energy perturbation from Chris Chipot and Surjit...
2001-10-10 Paul GraysonThis gives NAMD the ability to load GROMACS topology...
2001-07-04 Fangqiang ZhuFor the feature of applying constant forces to atoms.
2001-06-27 Justin GullingsrudAdded excludeFromPressure option.
2001-06-13 Fangqiang ZhuAMBER file compatibility.
2000-09-14 Jim PhillipsRemoved old unused code.
2000-03-24 Jim PhillipsChanges for NT port.
2000-02-10 Jim PhillipsMajor cleanup.
1999-12-15 Jim PhillipsRearranging for frontend/backend separation.
1999-12-03 Justin GullingsrudTotal rewrite of ComputeSMD. New code does one thing...
1999-10-22 Jim PhillipsNow prints total mass and charge of system.
1999-10-17 Jim PhillipsAdded Tcl scripting. Not perfect but it works.
1999-10-07 Jim PhillipsMade some error messages nicer.
1999-09-24 Jim PhillipsCleaned up initial comments and copyright notice.
1999-09-24 Jim PhillipsRemoved RCS logs and dead files.
1999-07-08 Jim PhillipsEliminated compiler warnings.
1999-03-09 Jim PhillipsAdded langevinDamping and langevinHydrogen parameters.
1999-02-02 Ferenc MolnarAdded support for CHARMM parameter format in parameter...
1998-10-24 Jim PhillipsEliminated warnings generated by g++ -Wall.
1998-09-13 Jim PhillipsCleaned up output, defaults, etc.
1998-03-03 Robert BrunnerChanged include files for new simplified Charm++ includ...
1998-02-18 Jim PhillipsRigidBonds mainly finished. Now temperature is correct...
1998-01-13 Sergei Izrailev*** empty log message ***
1998-01-13 Sergei IzrailevAdded member smdData, usage similar to Molecule.
1997-09-21 Jim PhillipsAdded printing of hydrogen group count.
1997-09-19 Jim PhillipsSmall tweaks for fixed atoms.
1997-09-19 Jim PhillipsAdded rudimentary but relatively efficient fixed atoms...
1997-03-24 Jim PhillipsAdded Langevin dynamics.
1997-03-21 Jim PhillipsAdded Berendsen's pressure coupling method, won't work...
1997-03-18 Jim PhillipsRevamped collection system to ensure ordering and eliminate
1997-03-10 Aritomo ShinozakiUniqueSet changes - some more commenting and cleanup
1997-03-04 Aritomo ShinozakiClean up of code. Debug statements removal, dead code...
1997-02-26 Jim PhillipsNow should read binary coordinate files - untested.
1997-02-11 Aritomo ShinozakiModified with #ifdef DPMTA to safely eliminate DPMTA...
1997-02-06 Aritomo ShinozakiResetting CVS to merge branches back into the main... development-2
1997-02-06 Aritomo ShinozakiUpdating Revision Line, getting rid of branches
1997-01-28 Aritomo Shinozakiinternal release uplevel to 1.778
1997-01-17 Aritomo ShinozakiInternal CVS leveling release. Start development code... development-0
1996-12-10 Aritomo Shinozaki*** empty log message ***
1996-12-06 Jim Phillipsput build_lists_by_atom back where it belongs
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