 ../
|
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
|
|
rings.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
|
|
kopend.c
|
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
|
|
mengine.py
|
32
(13 years ago)
by tjod:
correct python script to use mengine.exe
|
|
LICENSE.txt
|
43
(13 years ago)
by wdelano:
add mengine license file
|
|
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
|
|
kangle.c
|
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
|
|
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
|
|
rings.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
|
|
kstrbnd.c
|
64
(13 years ago)
by gilbertke:
fixed bug in routine to recognize delocalized bonds in kbond.c
|
|
minimize.c
|
85
(13 years ago)
by gilbertke:
more cleanup and code removal
|
|
tncg.c
|
85
(13 years ago)
by gilbertke:
more cleanup and code removal
|
|
torsions.c
|
85
(13 years ago)
by gilbertke:
more cleanup and code removal
|
|
search.c
|
85
(13 years ago)
by gilbertke:
more cleanup and code removal
|
|
angles.c
|
85
(13 years ago)
by gilbertke:
more cleanup and code removal
|
|
energies.h
|
89
(13 years ago)
by gilbertke:
resolved problem in read_sdf, removed omp pragma in ehal
|
|
ehal.c
|
89
(13 years ago)
by gilbertke:
resolved problem in read_sdf, removed omp pragma in ehal
|
|
ebufchrg.c
|
89
(13 years ago)
by gilbertke:
resolved problem in read_sdf, removed omp pragma in ehal
|
|
estrbnd.c
|
89
(13 years ago)
by gilbertke:
resolved problem in read_sdf, removed omp pragma in ehal
|
|
Makefile
|
89
(13 years ago)
by gilbertke:
resolved problem in read_sdf, removed omp pragma in ehal
|
|
etorsion.c
|
89
(13 years ago)
by gilbertke:
resolved problem in read_sdf, removed omp pragma in ehal
|
|
mengine.c
|
89
(13 years ago)
by gilbertke:
resolved problem in read_sdf, removed omp pragma in ehal
|
|
eangle.c
|
89
(13 years ago)
by gilbertke:
resolved problem in read_sdf, removed omp pragma in ehal
|
|
ebond.c
|
89
(13 years ago)
by gilbertke:
resolved problem in read_sdf, removed omp pragma in ehal
|
|
gmmx_run.c
|
89
(13 years ago)
by gilbertke:
resolved problem in read_sdf, removed omp pragma in ehal
|
|
ksolv.c
|
89
(13 years ago)
by gilbertke:
resolved problem in read_sdf, removed omp pragma in ehal
|
|
esolv.c
|
89
(13 years ago)
by gilbertke:
resolved problem in read_sdf, removed omp pragma in ehal
|
|
get_mem.c
|
89
(13 years ago)
by gilbertke:
resolved problem in read_sdf, removed omp pragma in ehal
|
|
kvdw.c
|
90
(13 years ago)
by gilbertke:
code cleanup
|
|
read_sdf.c
|
90
(13 years ago)
by gilbertke:
code cleanup
|
|
initiali.c
|
90
(13 years ago)
by gilbertke:
code cleanup
|
|
ktorsion.c
|
90
(13 years ago)
by gilbertke:
code cleanup
|
|
kbond.c
|
90
(13 years ago)
by gilbertke:
code cleanup
|
|
pcm7.c
|
90
(13 years ago)
by gilbertke:
code cleanup
|
|
pcmwin1.c
|
97
(13 years ago)
by gilbertke:
cleanup and removal of amber and opls
|
|
datastat.c
|
97
(13 years ago)
by gilbertke:
cleanup and removal of amber and opls
|
|
pcmod.h
|
97
(13 years ago)
by gilbertke:
cleanup and removal of amber and opls
|
|
kcharge.c
|
97
(13 years ago)
by gilbertke:
cleanup and removal of amber and opls
|
|
readprm.c
|
97
(13 years ago)
by gilbertke:
cleanup and removal of amber and opls
|
|
mark.c
|
97
(13 years ago)
by gilbertke:
cleanup and removal of amber and opls
|
|
field.c
|
97
(13 years ago)
by gilbertke:
cleanup and removal of amber and opls
|
|
draw.c
|
97
(13 years ago)
by gilbertke:
cleanup and removal of amber and opls
|
|
draw.h
|
97
(13 years ago)
by gilbertke:
cleanup and removal of amber and opls
|
|
pcmwin2.c
|
97
(13 years ago)
by gilbertke:
cleanup and removal of amber and opls
|
|
read_pcm.c
|
97
(13 years ago)
by gilbertke:
cleanup and removal of amber and opls
|
|
type_mmx.c
|
97
(13 years ago)
by gilbertke:
cleanup and removal of amber and opls
|
