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root/freemol/trunk/src/mengine/src
r124
File Last Change
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cutoffs.h 27 (12 years ago) by tjod: move mengine src to reflect new freemol directory structure
drugs.sdf 27 (12 years ago) by tjod: move mengine src to reflect new freemol directory structure
multi.h 27 (12 years ago) by tjod: move mengine src to reflect new freemol directory structure
query.h 27 (12 years ago) by tjod: move mengine src to reflect new freemol directory structure
caffeine.sdf 27 (12 years ago) by tjod: move mengine src to reflect new freemol directory structure
torsions.h 27 (12 years ago) by tjod: move mengine src to reflect new freemol directory structure
mmxconst.prm 27 (12 years ago) by tjod: move mengine src to reflect new freemol directory structure
atom_k.h 27 (12 years ago) by tjod: move mengine src to reflect new freemol directory structure
SConstruct 27 (12 years ago) by tjod: move mengine src to reflect new freemol directory structure
pdb.h 27 (12 years ago) by tjod: move mengine src to reflect new freemol directory structure
gmmx.h 27 (12 years ago) by tjod: move mengine src to reflect new freemol directory structure
mmff94.prm 27 (12 years ago) by tjod: move mengine src to reflect new freemol directory structure
solv.h 27 (12 years ago) by tjod: move mengine src to reflect new freemol directory structure
utility.h 27 (12 years ago) by tjod: move mengine src to reflect new freemol directory structure
mengine.py 32 (12 years ago) by tjod: correct python script to use mengine.exe
LICENSE.txt 43 (12 years ago) by wdelano: add mengine license file
derivs.h 58 (11 years ago) by wdelano: code merge 20081130
mmxconst.h 58 (11 years ago) by wdelano: code merge 20081130
fix.h 58 (11 years ago) by wdelano: code merge 20081130
tabulator.h 58 (11 years ago) by wdelano: code merge 20081130
hess.h 63 (11 years ago) by gilbertke: updated read_sdf type_mmx and first pass at using best practices
asnsym.h 63 (11 years ago) by gilbertke: updated read_sdf type_mmx and first pass at using best practices
attached.h 63 (11 years ago) by gilbertke: updated read_sdf type_mmx and first pass at using best practices
draw.h 97 (11 years ago) by gilbertke: cleanup and removal of amber and opls
read_pcm.c 97 (11 years ago) by gilbertke: cleanup and removal of amber and opls
energies.h 103 (11 years ago) by gilbertke: major rewrite - removing global data, adding electrostatics tag to read_sdf
ebufchrg.c 103 (11 years ago) by gilbertke: major rewrite - removing global data, adding electrostatics tag to read_sdf
egeom.c 103 (11 years ago) by gilbertke: major rewrite - removing global data, adding electrostatics tag to read_sdf
etorsion.c 103 (11 years ago) by gilbertke: major rewrite - removing global data, adding electrostatics tag to read_sdf
pot.h 103 (11 years ago) by gilbertke: major rewrite - removing global data, adding electrostatics tag to read_sdf
nonbond.h 103 (11 years ago) by gilbertke: major rewrite - removing global data, adding electrostatics tag to read_sdf
search.c 103 (11 years ago) by gilbertke: major rewrite - removing global data, adding electrostatics tag to read_sdf
field.h 103 (11 years ago) by gilbertke: major rewrite - removing global data, adding electrostatics tag to read_sdf
estrbnd.c 105 (11 years ago) by gilbertke: add job_contro.h
eobpw.c 105 (11 years ago) by gilbertke: add job_contro.h
attach.c 105 (11 years ago) by gilbertke: add job_contro.h
rings.h 105 (11 years ago) by gilbertke: add job_contro.h
eangle.c 105 (11 years ago) by gilbertke: add job_contro.h
pcmsiz.h 105 (11 years ago) by gilbertke: add job_contro.h
angles.h 105 (11 years ago) by gilbertke: add job_contro.h
bonds_ff.h 105 (11 years ago) by gilbertke: add job_contro.h
esolv.c 110 (11 years ago) by gilbertke: further cleanup and localization of atom data
vibrate.h 110 (11 years ago) by gilbertke: further cleanup and localization of atom data
read.c 110 (11 years ago) by gilbertke: further cleanup and localization of atom data
numeral.c 110 (11 years ago) by gilbertke: further cleanup and localization of atom data
utility.c 110 (11 years ago) by gilbertke: further cleanup and localization of atom data
active.c 110 (11 years ago) by gilbertke: further cleanup and localization of atom data
ktorsion.c 111 (11 years ago) by gilbertke: more atom localization
ksolv.c 111 (11 years ago) by gilbertke: more atom localization
dipmom.c 113 (11 years ago) by gilbertke: added monitor tag and timer code to minimizer
dipmom.h 113 (11 years ago) by gilbertke: added monitor tag and timer code to minimizer
initiali.c 113 (11 years ago) by gilbertke: added monitor tag and timer code to minimizer
job_control.h 113 (11 years ago) by gilbertke: added monitor tag and timer code to minimizer
kbond.c 113 (11 years ago) by gilbertke: added monitor tag and timer code to minimizer
kangle.c 113 (11 years ago) by gilbertke: added monitor tag and timer code to minimizer
rings.c 113 (11 years ago) by gilbertke: added monitor tag and timer code to minimizer
kimptors.c 114 (11 years ago) by gilbertke: added code for amber energy functions
kvdw.c 114 (11 years ago) by gilbertke: added code for amber energy functions
datastat.c 114 (11 years ago) by gilbertke: added code for amber energy functions
pcwin.h 114 (11 years ago) by gilbertke: added code for amber energy functions
ebond.c 114 (11 years ago) by gilbertke: added code for amber energy functions
kcharge.c 114 (11 years ago) by gilbertke: added code for amber energy functions
readprm.c 114 (11 years ago) by gilbertke: added code for amber energy functions
field.c 114 (11 years ago) by gilbertke: added code for amber energy functions
pcmod.h 116 (11 years ago) by gilbertke: added number of connections and total bond order to atom definition in preparation for AM1BCC code
read_sdf.c 117 (11 years ago) by gilbertke: added extra blank lines to write_sdf
mmff94.h 118 (11 years ago) by gilbertke: updated mmff94.prm with generalized constants
echarge.c 119 (11 years ago) by wdelano: printf( to fprintf(pcmlogfile,
elj.c 119 (11 years ago) by wdelano: printf( to fprintf(pcmlogfile,
eimptors.c 119 (11 years ago) by wdelano: printf( to fprintf(pcmlogfile,
gmmx_run.c 119 (11 years ago) by wdelano: printf( to fprintf(pcmlogfile,
Makefile 120 (11 years ago) by wdelano: warnings
ehal.c 124 (11 years ago) by gilbertke: updated code to remove compiler warnings
minimize.c 124 (11 years ago) by gilbertke: updated code to remove compiler warnings
tncg.c 124 (11 years ago) by gilbertke: updated code to remove compiler warnings
pcmwin1.c 124 (11 years ago) by gilbertke: updated code to remove compiler warnings
xlogp.c 124 (11 years ago) by gilbertke: updated code to remove compiler warnings
torsions.c 124 (11 years ago) by gilbertke: updated code to remove compiler warnings
mengine.c 124 (11 years ago) by gilbertke: updated code to remove compiler warnings
angles.c 124 (11 years ago) by gilbertke: updated code to remove compiler warnings
kstrbnd.c 124 (11 years ago) by gilbertke: updated code to remove compiler warnings
draw.c 124 (11 years ago) by gilbertke: updated code to remove compiler warnings
solve.c 124 (11 years ago) by gilbertke: updated code to remove compiler warnings
vibrate.c 124 (11 years ago) by gilbertke: updated code to remove compiler warnings
asnsym.c 124 (11 years ago) by gilbertke: updated code to remove compiler warnings
kopend.c 124 (11 years ago) by gilbertke: updated code to remove compiler warnings
pcmwin2.c 124 (11 years ago) by gilbertke: updated code to remove compiler warnings
pcm7.c 124 (11 years ago) by gilbertke: updated code to remove compiler warnings
type_mmx.c 124 (11 years ago) by gilbertke: updated code to remove compiler warnings
get_mem.c 124 (11 years ago) by gilbertke: updated code to remove compiler warnings
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