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root/freemol/trunk/src/mengine/src
r85
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
pdb.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
rings.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
pot.h 27 (12 years ago) by tjod: move mengine src to reflect new freemol directory structure
pcmsiz.h 27 (12 years ago) by tjod: move mengine src to reflect new freemol directory structure
nonbond.h 27 (12 years ago) by tjod: move mengine src to reflect new freemol directory structure
mark.c 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
field.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
bonds_ff.h 27 (12 years ago) by tjod: move mengine src to reflect new freemol directory structure
kopend.c 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
numeral.c 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 (11 years ago) by wdelano: add mengine license file
energies.h 58 (11 years ago) by wdelano: code merge 20081130
derivs.h 58 (11 years ago) by wdelano: code merge 20081130
datastat.c 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
hessian.c 58 (11 years ago) by wdelano: code merge 20081130
kcharge.c 58 (11 years ago) by wdelano: code merge 20081130
sring.c 58 (11 years ago) by wdelano: code merge 20081130
field.c 58 (11 years ago) by wdelano: code merge 20081130
tabulator.h 58 (11 years ago) by wdelano: code merge 20081130
kangle.c 58 (11 years ago) by wdelano: code merge 20081130
mmff94.h 58 (11 years ago) by wdelano: code merge 20081130
ksolv.c 58 (11 years ago) by wdelano: code merge 20081130
esolv.c 58 (11 years ago) by wdelano: code merge 20081130
read.c 58 (11 years ago) by wdelano: code merge 20081130
utility.c 58 (11 years ago) by wdelano: code merge 20081130
active.c 58 (11 years ago) by wdelano: code merge 20081130
dipmom.c 63 (11 years ago) by gilbertke: updated read_sdf type_mmx and first pass at using best practices
dipmom.h 63 (11 years ago) by gilbertke: updated read_sdf type_mmx and first pass at using best practices
ehal.c 63 (11 years ago) by gilbertke: updated read_sdf type_mmx and first pass at using best practices
ebufchrg.c 63 (11 years ago) by gilbertke: updated read_sdf type_mmx and first pass at using best practices
kvdw.c 63 (11 years ago) by gilbertke: updated read_sdf type_mmx and first pass at using best practices
pcwin.h 63 (11 years ago) by gilbertke: updated read_sdf type_mmx and first pass at using best practices
estrbnd.c 63 (11 years ago) by gilbertke: updated read_sdf type_mmx and first pass at using best practices
egeom.c 63 (11 years ago) by gilbertke: updated read_sdf type_mmx and first pass at using best practices
xlogp.c 63 (11 years ago) by gilbertke: updated read_sdf type_mmx and first pass at using best practices
etorsion.c 63 (11 years ago) by gilbertke: updated read_sdf type_mmx and first pass at using best practices
eobpw.c 63 (11 years ago) by gilbertke: updated read_sdf type_mmx and first pass at using best practices
attach.c 63 (11 years ago) by gilbertke: updated read_sdf type_mmx and first pass at using best practices
pcmod.h 63 (11 years ago) by gilbertke: updated read_sdf type_mmx and first pass at using best practices
eopbend.c 63 (11 years ago) by gilbertke: updated read_sdf type_mmx and first pass at using best practices
hess.h 63 (11 years ago) by gilbertke: updated read_sdf type_mmx and first pass at using best practices
ebond.c 63 (11 years ago) by gilbertke: updated read_sdf type_mmx and first pass at using best practices
readprm.c 63 (11 years ago) by gilbertke: updated read_sdf type_mmx and first pass at using best practices
angles.h 63 (11 years ago) by gilbertke: updated read_sdf type_mmx and first pass at using best practices
draw.c 63 (11 years ago) by gilbertke: updated read_sdf type_mmx and first pass at using best practices
solve.c 63 (11 years ago) by gilbertke: updated read_sdf type_mmx and first pass at using best practices
vibrate.c 63 (11 years ago) by gilbertke: updated read_sdf type_mmx and first pass at using best practices
rings.c 63 (11 years ago) by gilbertke: updated read_sdf type_mmx and first pass at using best practices
draw.h 63 (11 years ago) by gilbertke: updated read_sdf type_mmx and first pass at using best practices
asnsym.c 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
vibrate.h 63 (11 years ago) by gilbertke: updated read_sdf type_mmx and first pass at using best practices
pcmwin2.c 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
read_pcm.c 63 (11 years ago) by gilbertke: updated read_sdf type_mmx and first pass at using best practices
get_mem.c 63 (11 years ago) by gilbertke: updated read_sdf type_mmx and first pass at using best practices
kstrbnd.c 64 (11 years ago) by gilbertke: fixed bug in routine to recognize delocalized bonds in kbond.c
initiali.c 67 (11 years ago) by gilbertke: added aromatic bonds in read_sdf removed TJO bailout
read_sdf.c 68 (11 years ago) by gilbertke: fixed typing errors - mmff test suite a to c
pcmwin1.c 75 (11 years ago) by gilbertke: fixes in typeing to pass MMFF validation suite
kbond.c 75 (11 years ago) by gilbertke: fixes in typeing to pass MMFF validation suite
type_mmx.c 75 (11 years ago) by gilbertke: fixes in typeing to pass MMFF validation suite
minimize.c 85 (11 years ago) by gilbertke: more cleanup and code removal
tncg.c 85 (11 years ago) by gilbertke: more cleanup and code removal
Makefile 85 (11 years ago) by gilbertke: more cleanup and code removal
torsions.c 85 (11 years ago) by gilbertke: more cleanup and code removal
ktorsion.c 85 (11 years ago) by gilbertke: more cleanup and code removal
mengine.c 85 (11 years ago) by gilbertke: more cleanup and code removal
eangle.c 85 (11 years ago) by gilbertke: more cleanup and code removal
gmmx_run.c 85 (11 years ago) by gilbertke: more cleanup and code removal
search.c 85 (11 years ago) by gilbertke: more cleanup and code removal
angles.c 85 (11 years ago) by gilbertke: more cleanup and code removal
pcm7.c 85 (11 years ago) by gilbertke: more cleanup and code removal
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