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root/freemol/trunk/src/mengine/src
r102
File Last Change (rev)
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Makefile 102 (12 years ago) by gilbertke: combine rings and srings to eliminate duplication
read_sdf.c 102 (12 years ago) by gilbertke: combine rings and srings to eliminate duplication
rings.h 102 (12 years ago) by gilbertke: combine rings and srings to eliminate duplication
kcharge.c 102 (12 years ago) by gilbertke: combine rings and srings to eliminate duplication
rings.c 102 (12 years ago) by gilbertke: combine rings and srings to eliminate duplication
pcm7.c 102 (12 years ago) by gilbertke: combine rings and srings to eliminate duplication
type_mmx.c 102 (12 years ago) by gilbertke: combine rings and srings to eliminate duplication
get_mem.c 102 (12 years ago) by gilbertke: combine rings and srings to eliminate duplication
ktorsion.c 98 (12 years ago) by gilbertke: cleanup of k*.c parameter assignment routines
kbond.c 98 (12 years ago) by gilbertke: cleanup of k*.c parameter assignment routines
kangle.c 98 (12 years ago) by gilbertke: cleanup of k*.c parameter assignment routines
kopend.c 98 (12 years ago) by gilbertke: cleanup of k*.c parameter assignment routines
pcmwin1.c 97 (12 years ago) by gilbertke: cleanup and removal of amber and opls
datastat.c 97 (12 years ago) by gilbertke: cleanup and removal of amber and opls
pcmod.h 97 (12 years ago) by gilbertke: cleanup and removal of amber and opls
readprm.c 97 (12 years ago) by gilbertke: cleanup and removal of amber and opls
mark.c 97 (12 years ago) by gilbertke: cleanup and removal of amber and opls
field.c 97 (12 years ago) by gilbertke: cleanup and removal of amber and opls
draw.c 97 (12 years ago) by gilbertke: cleanup and removal of amber and opls
draw.h 97 (12 years ago) by gilbertke: cleanup and removal of amber and opls
pcmwin2.c 97 (12 years ago) by gilbertke: cleanup and removal of amber and opls
read_pcm.c 97 (12 years ago) by gilbertke: cleanup and removal of amber and opls
kvdw.c 90 (12 years ago) by gilbertke: code cleanup
initiali.c 90 (12 years ago) by gilbertke: code cleanup
energies.h 89 (12 years ago) by gilbertke: resolved problem in read_sdf, removed omp pragma in ehal
ehal.c 89 (12 years ago) by gilbertke: resolved problem in read_sdf, removed omp pragma in ehal
ebufchrg.c 89 (12 years ago) by gilbertke: resolved problem in read_sdf, removed omp pragma in ehal
estrbnd.c 89 (12 years ago) by gilbertke: resolved problem in read_sdf, removed omp pragma in ehal
etorsion.c 89 (12 years ago) by gilbertke: resolved problem in read_sdf, removed omp pragma in ehal
mengine.c 89 (12 years ago) by gilbertke: resolved problem in read_sdf, removed omp pragma in ehal
eangle.c 89 (12 years ago) by gilbertke: resolved problem in read_sdf, removed omp pragma in ehal
ebond.c 89 (12 years ago) by gilbertke: resolved problem in read_sdf, removed omp pragma in ehal
gmmx_run.c 89 (12 years ago) by gilbertke: resolved problem in read_sdf, removed omp pragma in ehal
ksolv.c 89 (12 years ago) by gilbertke: resolved problem in read_sdf, removed omp pragma in ehal
esolv.c 89 (12 years ago) by gilbertke: resolved problem in read_sdf, removed omp pragma in ehal
minimize.c 85 (12 years ago) by gilbertke: more cleanup and code removal
tncg.c 85 (12 years ago) by gilbertke: more cleanup and code removal
torsions.c 85 (12 years ago) by gilbertke: more cleanup and code removal
search.c 85 (12 years ago) by gilbertke: more cleanup and code removal
angles.c 85 (12 years ago) by gilbertke: more cleanup and code removal
kstrbnd.c 64 (13 years ago) by gilbertke: fixed bug in routine to recognize delocalized bonds in kbond.c
dipmom.c 63 (13 years ago) by gilbertke: updated read_sdf type_mmx and first pass at using best practices
dipmom.h 63 (13 years ago) by gilbertke: updated read_sdf type_mmx and first pass at using best practices
pcwin.h 63 (13 years ago) by gilbertke: updated read_sdf type_mmx and first pass at using best practices
egeom.c 63 (13 years ago) by gilbertke: updated read_sdf type_mmx and first pass at using best practices
xlogp.c 63 (13 years ago) by gilbertke: updated read_sdf type_mmx and first pass at using best practices
eobpw.c 63 (13 years ago) by gilbertke: updated read_sdf type_mmx and first pass at using best practices
attach.c 63 (13 years ago) by gilbertke: updated read_sdf type_mmx and first pass at using best practices
eopbend.c 63 (13 years ago) by gilbertke: updated read_sdf type_mmx and first pass at using best practices
hess.h 63 (13 years ago) by gilbertke: updated read_sdf type_mmx and first pass at using best practices
angles.h 63 (13 years ago) by gilbertke: updated read_sdf type_mmx and first pass at using best practices
solve.c 63 (13 years ago) by gilbertke: updated read_sdf type_mmx and first pass at using best practices
vibrate.c 63 (13 years ago) by gilbertke: updated read_sdf type_mmx and first pass at using best practices
asnsym.c 63 (13 years ago) by gilbertke: updated read_sdf type_mmx and first pass at using best practices
asnsym.h 63 (13 years ago) by gilbertke: updated read_sdf type_mmx and first pass at using best practices
vibrate.h 63 (13 years ago) by gilbertke: updated read_sdf type_mmx and first pass at using best practices
attached.h 63 (13 years ago) by gilbertke: updated read_sdf type_mmx and first pass at using best practices
derivs.h 58 (13 years ago) by wdelano: code merge 20081130
mmxconst.h 58 (13 years ago) by wdelano: code merge 20081130
fix.h 58 (13 years ago) by wdelano: code merge 20081130
hessian.c 58 (13 years ago) by wdelano: code merge 20081130
sring.c 58 (13 years ago) by wdelano: code merge 20081130
tabulator.h 58 (13 years ago) by wdelano: code merge 20081130
mmff94.h 58 (13 years ago) by wdelano: code merge 20081130
read.c 58 (13 years ago) by wdelano: code merge 20081130
utility.c 58 (13 years ago) by wdelano: code merge 20081130
active.c 58 (13 years ago) by wdelano: code merge 20081130
LICENSE.txt 43 (13 years ago) by wdelano: add mengine license file
mengine.py 32 (13 years ago) by tjod: correct python script to use mengine.exe
cutoffs.h 27 (13 years ago) by tjod: move mengine src to reflect new freemol directory structure
drugs.sdf 27 (13 years ago) by tjod: move mengine src to reflect new freemol directory structure
multi.h 27 (13 years ago) by tjod: move mengine src to reflect new freemol directory structure
pdb.h 27 (13 years ago) by tjod: move mengine src to reflect new freemol directory structure
query.h 27 (13 years ago) by tjod: move mengine src to reflect new freemol directory structure
caffeine.sdf 27 (13 years ago) by tjod: move mengine src to reflect new freemol directory structure
torsions.h 27 (13 years ago) by tjod: move mengine src to reflect new freemol directory structure
mmxconst.prm 27 (13 years ago) by tjod: move mengine src to reflect new freemol directory structure
atom_k.h 27 (13 years ago) by tjod: move mengine src to reflect new freemol directory structure
SConstruct 27 (13 years ago) by tjod: move mengine src to reflect new freemol directory structure
pot.h 27 (13 years ago) by tjod: move mengine src to reflect new freemol directory structure
pcmsiz.h 27 (13 years ago) by tjod: move mengine src to reflect new freemol directory structure
nonbond.h 27 (13 years ago) by tjod: move mengine src to reflect new freemol directory structure
gmmx.h 27 (13 years ago) by tjod: move mengine src to reflect new freemol directory structure
field.h 27 (13 years ago) by tjod: move mengine src to reflect new freemol directory structure
mmff94.prm 27 (13 years ago) by tjod: move mengine src to reflect new freemol directory structure
bonds_ff.h 27 (13 years ago) by tjod: move mengine src to reflect new freemol directory structure
solv.h 27 (13 years ago) by tjod: move mengine src to reflect new freemol directory structure
utility.h 27 (13 years ago) by tjod: move mengine src to reflect new freemol directory structure
numeral.c 27 (13 years ago) by tjod: move mengine src to reflect new freemol directory structure
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