---------------------------------------------------------------------------
CHARMM22.0.b  Release           April     22, 1991
CHARMM22.0.b1 Release           September 30, 1991
CHARMM22      Release           January    1, 1992
     c22g1    Release           February  15, 1992
     c22g2    Release           July       7, 1992

CHARMM23.0
     c23a1    Developmental     August    15, 1992
     c23a2    Developmental     October   25, 1992
     c23f     Developmental     March      1, 1993
     c23f1    Developmental     March     15, 1993
     c23f2    Developmental     August    15, 1993
     c23f3    Release           February   1, 1994
     c23f4    Release           August    15, 1994
     c23f5    Release           March     15, 1995
 
CHARMM 24.0
     c24a1    Developmental     February  15, 1994
     c24x1    Evaluation        February  15, 1994
     c24a2    Developmental     August    15, 1994
     c24a3    Developmental     March     15, 1995
     c24b1    Release           August    15, 1995
     c24b2    Release           February  15, 1996
     c24g1    Release           August    15, 1996
     c24g2    Release           February  15, 1997

CHARMM 25.0
     c25a0    Developmental     August    15, 1995
     c25a1    Developmental     February  15, 1996
     c25a2    Developmental     August    15, 1996
     c25a3    Developmental     February  15, 1997
     c25b1    Release           August    15, 1997
     c25b2    Release           February  15, 1998

CHARMM 26.0
     c26a1    Developmental     August    15, 1997
     c26a2    Developmental     February  15, 1998
     c26b1    Release           September 30, 1998
     c26b2    Release           February  15, 1999

CHARMM 27.0
     c27a1    Developmental     September 30, 1998
     c27a2    Developmental     February  15, 1999
     c27b1    Release           August    15, 1999
     c27b2    Release           February  15, 2000
     c27b3    Release           August    15, 2000
     c27b4    Release           February  15, 2001

CHARMM 28.0
     c28a1    Developmental     August    15, 1999
     c28a2    Developmental     February  15, 2000
     c28a3    Developmental     August    15, 2000
     c28a4    Developmental     February  15, 2001
     c28b1    Release           August    15, 2001
     c28b2    Release           February  15, 2002

CHARMM 29.0
     c29a1    Developmental     August    15, 2001
     c29a2    Developmental     April     15, 2002
     c29b1    Release           August    15, 2002

CHARMM 30.0
     c30a1    Developmental     August    15, 2002

---------------------------------------------------------------------------

[0] About CHARMM30 Development

As an on-going project, CHARMM development will be carried out with
CHARMM version 30 series.  The base revision is the beta release version
c29b0.  c30a1 is the first revision in the c30 developmental versions.
The following describes new features and enhancements incorporated in
the c30 development period.

===========================================================================

[1] c30a1 Change Log

    The following are introduced and modified during the development period
of April 15, 2002 through August 15, 2002.

1.1 Nudged Elastic Band Method
    Name          : Paul Maragakis
    Email Address : maragakis@cmt.harvard.edu
    Institution   : Harvard University
    Date          : June 27, 2002

     We added the nudged elastic band (NEB) approach to the replica path.
In the NEB, one projects the spring forces along the path and the
potential forces perpendicular to the path.  It is one of the methods
of choice for a quick and dirty approximation to the minimum energy
path.  Because of the projection of the forces there is no exact
energy functional so that the NEB does not pass TEST1.

We introduced two new keywords to the RPATH command:
The keyword NEBA that activates the projections.
The keyword KNEB that is the spring constant for the NEB method.

It is possible to mix the other RPATH springs (e.g. KANG) with the NEB.

Files Modified:
source/energy/epath.src
      /fcm/path.fcm
doc/replica.doc

New Testcase:
test/c30test/nebtest.inp

------------------------------------------------------------------------------

1.2 Structural overlap method by using Gaussian overlap integrals
    Names         : Milan Hodoscek
    Email Address : milan@cmm.ki.si
    Institution   : National Institutes of Chemstry, Ljubljana, Slovenia
    Date          : July 9, 2002

    This is a maximum overlap method to investigate the structural
similarity of flexible molecules. The atoms are described as Gaussians
and the interaction energy between different molecules are basically
overlap integrals. The Gaussians can represent either volume or charge.
Alternatively, the overlap of the electrostatic potential is provided
yielding exponential form.

The method is enabled by OVERLAP pref.dat keyword

Files Modified:
source/charmm/charmm_main.src, iniall.src
      /energy/energy.src, eutil.src, printe.src
      /fcm/energy.fcm
      /util/prpref.src

New Files:
source/misc/olap.src
      /energy/eolap.src
      /fcm/olap.src
doc/overlap.doc
test/c30test/overlap.inp

------------------------------------------------------------------------------

1.3 TSRI Developments
    Name          : Michael S. Lee, Michael Feig, Mike Crowley and
                    Charles L. Brooks, III
    Email Address : crowley@scripps.edu, brooks@scripps.edu
    Institution   : TSRI
    Date          : july 10 2002

1.3.1 Two-dihedral cross term based on interpolated grid map

pref keyword: CMAP

Files Modified:
install.com
source/charmm/charmm_main.src, iniall.src
      /correl/correl.src
      /dynamc/dcntrl.src, dynamln.src, dynio.src, mts.src, trnphi.src
      /energy/ecntrl.src, ediff.src, eintern.src, energy.src, eutil.src
             /intere.src, printe.src
      /fcm/block.fcm, code.fcm, dimens.fcm, energy.fcm, exfunc.fcm
          /image.fcm, param.fcm, pert.fcm, psf.fcm, rtf.fcm, tbmtsp.fcm
          /tsmh.fcm
      /flucq/flucq.src
      /gener/genpsf.src, modpsf.src, psfsum.src, replica.src, update.src
      /image/eimage.src, images.src, imagio.src, upimag.src
      /io/mainio.src, psfres.src, rtfio.src
      /manip/cstran.src
      /mbond/mbond.src
      /mc/mc.src, mcener.src
      /minmiz/egrad1.src, nraph.src
      /misc/hbuild.src, testch.src, xray.src
      /pert/block.src, epert.src, icfcnf.src, icpert.src, pert.src
           /tsme.src, tsms.src
      /quantum/qmset.src
      /util/prpref.src, sort.src
      /vibran/vibran.src, vibsub.src

New Testcase:
test/c30test/cmaptest.inp

..............................................................................

1.3.2 Analytic and grid-based Generalized Born Methods

     Three methods are available:

(1) Grid-based methodology is a two parameter model which reproduces
    Poisson-Boltzmann solvation energies to within 1% accuracy. 

(2) Analytical method I is a 5-parameter model which reproduces absolute
    PB solvation energies to ~1.5% accuracy for any forcefield.
    (Only PARAM19/PARAM22/MSI22 have been tested.)  Relative solvation
    energies are ok, but not much better than GBORN module for PARAM19.
    It is faster of the two analytical approaches.

(3) Analytical method II is ~7 parameter model which reproduces absolute
    PB solvation energies to ~1% accuracy. Relative solvation energies are 
    almost as good as grid-based method. 
 
Note that

(A) All methods are intended to reproduce reentrant surface Poisson-Boltzmann
    solvation energies at 0.25 Angstrom grid spacing.

(B) All parameters are largely forcefield independent, however tweaking
    them for other forcefields probably couldn't hurt.

(C) Salt effects are available but not sufficiently tested.

(D) See JCP paper Vol. 116, #24, 10606-10614 (2002) for details on Methods (1)
    and (2). Details of method 3) will be in upcoming J. Comp. Chem. article.

(E) Also consult gbmv.doc and c29test/gbmv.inp.

pref keyword: GBMV

Files Added:
source/energy/gbmv.src
      /fcm/gbmv.fcm

Files Modified:
install.com
source/charmm/charmm_main.src, iniall.src
       /energy/energy.src, intere.src
       /util/prpref.src
doc/developer.doc

New Documentation:
doc/gbmv.doc

New Testcase:
test/c30test/gbmv.inp

------------------------------------------------------------------------------

1.4 Combined SCC-DFTB/CHARMM code for QM/MM Calculations
    Name          : Qiang Cui, Marcus Elstner
    Email Address : cui@chem.wisc.edu, elstner@phys.upb.de
    Institution   : Dept. of Chem. Univ. of Wisc. Madison
                    Dept. of Theo. Phys. Univ. of Paderborn, Germany
    Date          : July. 2002

     An approximate density functional theory, the self-consistent-charge
density functional tight binding (SCC-DFTB) method, has been implemented
into CHARMM in a combined QM/MM framework. The method is as fast as the
standard semi-empirical methods such as AM1 and PM3, with superior 
accuracy for many systems tested so far (especially hydrogen bonding
interactions and reaction barriers).

     The current implementation has analytical first derivative and thus
allows energy minimizations, reaction path search (e.g., travel) and
molecular dynamics simulations; SCC-DFTB/MM also works with Monte Carlo.
Replica can also be used, which makes it possible to use replica path
and related approaches (such the nudged elastic band) for determining
reaction path with the SCC-DFTB/MM potential; along the same line,
path integral simulations can be carried out as well, although only for
equilibrium properties at this stage.

     The parameter files for the SCC-DFTB atom types need to be obtained
separately from Dr. M. Elstner (elstner@phys.upb.de).

Files Added:
source/sccdftbint/sccdftbini.src ---> interface code
      /sccdftbint/sccdftbsrc/    ---> scc-dftb source code
      /fcm/sccdftb.fcm           ---> common block
build/UNX/scctbint.mk            ---> interface makefile
         /scctbt.mk              ---> scc-dftb makefile

Files Modified:
install.com
source/charmm/charmm_main.src, iniall.src
      /energy/energy.src
      /gener/update.src
      /mc/mcener.src
      /nbonds/nbexcl.src, nbonda.src, nbonds.src
      /quantum/addlnat.src
      /fcm/gamess.fcm

New Documentation:
doc/sccdftb.doc

New Testcases:
test/c30test/alanine_scc.inp     ---> std. SCCDFTB/MM calculation
            /neb_scc.inp         ---> Replica path with SCCDFTB
            /split_scc.inp

------------------------------------------------------------------------------

1.5 NIH Developments
    Name          : Xiongwu Wu and Bernard R. Brooks
    Email Address : brbrooks@helix.nih.gov
    Institution   : National Institutes of Health
    Date          : August 5, 2002

1.5.1 EMAP module for manipulate map objects 

     The EMAP module is designed to manipulate map objects as well as 
interexchange between atomic objects and map objects.  This module allow
CHARMM to handle low resolution structural information in map format in
molecular modeling studies.  A core-weighted correlation function is 
implemented for map comparison.  A grid-threading Monte Carlo method is 
implemented to search for the best fit of individual maps within a complex
map.

Files added:
source/emap/emapop.src, emapsubs.src, emapio.c, emapdock.src
      /fcm/emap.fcm

Files modified:
source/charmm/charmm_main.src, iniall.src
      /io/mainio.src
      /util/prpref.src
doc/commands.doc

New Documentation:
doc/emap.doc

New Testcases:
test/c30test/emap.inp
    /data/a7n.psf, a7n.crd

..............................................................................

1.5.2 Replica Path Code Enhancements

     Four working replica/path codes are merged.

Files modified:
source/energy/energy.src, epath.src
      /fcm/path.fcm

..............................................................................

1.5.3 Coordinate Manipulation Commands

     COOR TWIST command is added.  COOR DUPLicate command is extended.

Files modified:
source/manip/corman.src

..............................................................................

1.5.4 Minimizer Enhancements

     NOEnergy function is added to STEEPD minimizer.

Files modified:
source/minmiz/steepd.src

..............................................................................

1.5.5 Standard Coding and Minor Enhancements

     Tailing black lines are removed as some compilers do not compile source
files with extra lines.  All variables must be decleared and fcm/impnon.fcm
should be included at the beginning of each subroutine and function.
Misplaced and/or misused ## keys are fixed.

     Minor enhancements are:

(1) UNBUFIO() is called only for UNIX compilation
(2) ROOMT(298.15D0) and ZEROC are moved to fcm/consta.fcm
(3) Ability to move lonepairs added
(4) Some dimensions increased:
    WDMAX=20 to 50 in miscom.src
    MAXPAR=256 to 512 in cmdpar.fcm
(5) Marked comments in demands
(6) SETMSI calls added

Files fixed:
source/cff/efscalar_cff.src, enbfast_cff.src, escalar_cff.src, parrdr_cff.src
      /charmm/charmm_main.src, iniall.src, miscom.src
      /correl/mantim.src
      /dynamc/dcntrl.src, dynamc.src, lonepair.src, nose.src, prssre.src
      /energy/ecnstr.src, genborn.src
      /fcm/cmdpar.fcm, consta.fcm, new_time.fcm, pbeq.fcm, reawri.fcm
      /flucq/fluqqmmm.src
      /gamint/blur.src
      /image/nbndgcm.src
      /machdep/machutil.src
      /manip/corman3.src
      /mbond/mbutil.src
      /minmiz/tnpack.src
      /misc/eef1.src, grid.src, surfac.src
      /nbonds/ace.src, ewald.src, nbndcc.src, pmeutil.src
      /pert/epert.src, tsmp.src, tsms.src
      /prate/charmmrate.src
      /quantum/qmleps.src, qmset.src
      /rxncor/rxndef.src
      /util/array.src, clcg.src, imsl.src