 ../
|
energies.h
|
3
(13 years ago)
by tjod:
test
|
|
dipmom.c
|
3
(13 years ago)
by tjod:
test
|
|
pimatx.h
|
3
(13 years ago)
by tjod:
test
|
|
fnd_ring.c
|
3
(13 years ago)
by tjod:
test
|
|
ehal.c
|
3
(13 years ago)
by tjod:
test
|
|
substr.h
|
3
(13 years ago)
by tjod:
test
|
|
pme.h
|
3
(13 years ago)
by tjod:
test
|
|
readz.c
|
3
(13 years ago)
by tjod:
test
|
|
kbond.c
|
3
(13 years ago)
by tjod:
test
|
|
minimize.c
|
3
(13 years ago)
by tjod:
test
|
|
derivs.h
|
3
(13 years ago)
by tjod:
test
|
|
column.c
|
3
(13 years ago)
by tjod:
test
|
|
tncg.c
|
3
(13 years ago)
by tjod:
test
|
|
pcmwin1.c
|
3
(13 years ago)
by tjod:
test
|
|
datastat.c
|
3
(13 years ago)
by tjod:
test
|
|
pcwin.h
|
3
(13 years ago)
by tjod:
test
|
|
estrbnd.c
|
3
(13 years ago)
by tjod:
test
|
|
sring.c
|
3
(13 years ago)
by tjod:
test
|
|
epimer.c
|
3
(13 years ago)
by tjod:
test
|
|
torsions.h
|
3
(13 years ago)
by tjod:
test
|
|
query.h
|
3
(13 years ago)
by tjod:
test
|
|
xlogp.c
|
3
(13 years ago)
by tjod:
test
|
|
etorsion.c
|
3
(13 years ago)
by tjod:
test
|
|
fix.h
|
3
(13 years ago)
by tjod:
test
|
|
eangle.c
|
3
(13 years ago)
by tjod:
test
|
|
kdipole.c
|
3
(13 years ago)
by tjod:
test
|
|
torsions.c
|
3
(13 years ago)
by tjod:
test
|
|
caffeine.sdf
|
3
(13 years ago)
by tjod:
test
|
|
eobpw.c
|
3
(13 years ago)
by tjod:
test
|
|
cutoffs.h
|
3
(13 years ago)
by tjod:
test
|
|
hessian.c
|
3
(13 years ago)
by tjod:
test
|
|
kcoord.c
|
3
(13 years ago)
by tjod:
test
|
|
attach.c
|
3
(13 years ago)
by tjod:
test
|
|
initiali.c
|
3
(13 years ago)
by tjod:
test
|
|
mmxconst.prm
|
3
(13 years ago)
by tjod:
test
|
|
atom_k.h
|
3
(13 years ago)
by tjod:
test
|
|
rings.h
|
3
(13 years ago)
by tjod:
test
|
|
rotbond.c
|
3
(13 years ago)
by tjod:
test
|
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ktorsion.c
|
3
(13 years ago)
by tjod:
test
|
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SConstruct
|
3
(13 years ago)
by tjod:
test
|
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rings.c
|
3
(13 years ago)
by tjod:
test
|
|
diagc.c
|
3
(13 years ago)
by tjod:
test
|
|
eopbend.c
|
3
(13 years ago)
by tjod:
test
|
|
kvdw.c
|
3
(13 years ago)
by tjod:
test
|
|
hess.h
|
3
(13 years ago)
by tjod:
test
|
|
matrix.c
|
3
(13 years ago)
by tjod:
test
|
|
ebond.c
|
3
(13 years ago)
by tjod:
test
|
|
kcharge.c
|
3
(13 years ago)
by tjod:
test
|
|
pcmsiz.h
|
3
(13 years ago)
by tjod:
test
|
|
split.c
|
3
(13 years ago)
by tjod:
test
|
|
nonbond.h
|
3
(13 years ago)
by tjod:
test
|
|
draw.c
|
3
(13 years ago)
by tjod:
test
|
|
mark.c
|
3
(13 years ago)
by tjod:
test
|
|
search.c
|
3
(13 years ago)
by tjod:
test
|
|
gmmx.h
|
3
(13 years ago)
by tjod:
test
|
|
angles.c
|
3
(13 years ago)
by tjod:
test
|
|
field.c
|
3
(13 years ago)
by tjod:
test
|
|
multi.h
|
3
(13 years ago)
by tjod:
test
|
|
kstrbnd.c
|
3
(13 years ago)
by tjod:
test
|
|
field.h
|
3
(13 years ago)
by tjod:
test
|
|
angles.h
|
3
(13 years ago)
by tjod:
test
|
|
kangle.c
|
3
(13 years ago)
by tjod:
test
|
|
pdb.h
|
3
(13 years ago)
by tjod:
test
|
|
solve.c
|
3
(13 years ago)
by tjod:
test
|
|
vibrate.c
|
3
(13 years ago)
by tjod:
test
|
|
mmff94.prm
|
3
(13 years ago)
by tjod:
test
|
|
bonds_ff.h
|
3
(13 years ago)
by tjod:
test
|
|
asnsym.c
|
3
(13 years ago)
by tjod:
test
|
|
fnd_bond.c
|
3
(13 years ago)
by tjod:
test
|
|
pot.h
|
3
(13 years ago)
by tjod:
test
|
|
kopend.c
|
3
(13 years ago)
by tjod:
test
|
|
read.c
|
3
(13 years ago)
by tjod:
test
|
|
solv.h
|
3
(13 years ago)
by tjod:
test
|
|
pcmwin2.c
|
3
(13 years ago)
by tjod:
test
|
|
utility.h
|
3
(13 years ago)
by tjod:
test
|
|
numeral.c
|
3
(13 years ago)
by tjod:
test
|
|
utility.c
|
3
(13 years ago)
by tjod:
test
|
|
ebufchrg.c
|
3
(13 years ago)
by tjod:
test
|
|
attached.h
|
3
(13 years ago)
by tjod:
test
|
|
pcm7.c
|
3
(13 years ago)
by tjod:
test
|
|
read_pcm.c
|
3
(13 years ago)
by tjod:
test
|
|
active.c
|
3
(13 years ago)
by tjod:
test
|
|
type_mmx.c
|
3
(13 years ago)
by tjod:
test
|
|
get_mem.c
|
3
(13 years ago)
by tjod:
test
|
|
pcmod.h
|
6
(13 years ago)
by tjod:
Two mods to compile properly under mingw without
breaking linux compile.
Comments in source near /* TJO ... */
gmmx.c handle null-termination of file name string properly.
pcmod.h #include <stdio.h> to define FILE type.
|
|
gmmx.c
|
6
(13 years ago)
by tjod:
Two mods to compile properly under mingw without
breaking linux compile.
Comments in source near /* TJO ... */
gmmx.c handle null-termination of file name string properly.
pcmod.h #include <stdio.h> to define FILE type.
|
|
drugs.sdf
|
13
(13 years ago)
by tjod:
Sample file for use with mengine and mengine.py
|
|
mengine.py
|
14
(13 years ago)
by tjod:
Sample python code showing how mengine can be called using popen2
|
|
mengine.c
|
15
(13 years ago)
by tjod:
Create new main program, mengine.c to replace gmmx.c
simplifying command line parsing (none).
Make mengine read stdin (sdf) and write stdout (sdf) instead
of files. Makefile reflects change from gmmx to mengine.
|
|
Makefile
|
15
(13 years ago)
by tjod:
Create new main program, mengine.c to replace gmmx.c
simplifying command line parsing (none).
Make mengine read stdin (sdf) and write stdout (sdf) instead
of files. Makefile reflects change from gmmx to mengine.
|
|
read_sdf.c
|
15
(13 years ago)
by tjod:
Create new main program, mengine.c to replace gmmx.c
simplifying command line parsing (none).
Make mengine read stdin (sdf) and write stdout (sdf) instead
of files. Makefile reflects change from gmmx to mengine.
|
|
gmmx_run.c
|
15
(13 years ago)
by tjod:
Create new main program, mengine.c to replace gmmx.c
simplifying command line parsing (none).
Make mengine read stdin (sdf) and write stdout (sdf) instead
of files. Makefile reflects change from gmmx to mengine.
|
|
readprm.c
|
15
(13 years ago)
by tjod:
Create new main program, mengine.c to replace gmmx.c
simplifying command line parsing (none).
Make mengine read stdin (sdf) and write stdout (sdf) instead
of files. Makefile reflects change from gmmx to mengine.
|
