 ../
|
xlogp.c
|
3
(13 years ago)
by tjod:
test
|
|
vibrate.c
|
3
(13 years ago)
by tjod:
test
|
|
utility.h
|
3
(13 years ago)
by tjod:
test
|
|
utility.c
|
3
(13 years ago)
by tjod:
test
|
|
type_mmx.c
|
3
(13 years ago)
by tjod:
test
|
|
torsions.h
|
3
(13 years ago)
by tjod:
test
|
|
torsions.c
|
3
(13 years ago)
by tjod:
test
|
|
tncg.c
|
3
(13 years ago)
by tjod:
test
|
|
substr.h
|
3
(13 years ago)
by tjod:
test
|
|
sring.c
|
3
(13 years ago)
by tjod:
test
|
|
split.c
|
3
(13 years ago)
by tjod:
test
|
|
solve.c
|
3
(13 years ago)
by tjod:
test
|
|
solv.h
|
3
(13 years ago)
by tjod:
test
|
|
search.c
|
3
(13 years ago)
by tjod:
test
|
|
rotbond.c
|
3
(13 years ago)
by tjod:
test
|
|
rings.h
|
3
(13 years ago)
by tjod:
test
|
|
rings.c
|
3
(13 years ago)
by tjod:
test
|
|
readz.c
|
3
(13 years ago)
by tjod:
test
|
|
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.
|
|
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.
|
|
read_pcm.c
|
3
(13 years ago)
by tjod:
test
|
|
read.c
|
3
(13 years ago)
by tjod:
test
|
|
query.h
|
3
(13 years ago)
by tjod:
test
|
|
pot.h
|
3
(13 years ago)
by tjod:
test
|
|
pme.h
|
3
(13 years ago)
by tjod:
test
|
|
pimatx.h
|
3
(13 years ago)
by tjod:
test
|
|
pdb.h
|
3
(13 years ago)
by tjod:
test
|
|
pcwin.h
|
3
(13 years ago)
by tjod:
test
|
|
pcmwin2.c
|
3
(13 years ago)
by tjod:
test
|
|
pcmwin1.c
|
3
(13 years ago)
by tjod:
test
|
|
pcmsiz.h
|
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.
|
|
pcm7.c
|
3
(13 years ago)
by tjod:
test
|
|
numeral.c
|
3
(13 years ago)
by tjod:
test
|
|
nonbond.h
|
3
(13 years ago)
by tjod:
test
|
|
multi.h
|
3
(13 years ago)
by tjod:
test
|
|
mmxconst.prm
|
3
(13 years ago)
by tjod:
test
|
|
mmff94.prm
|
3
(13 years ago)
by tjod:
test
|
|
minimize.c
|
3
(13 years ago)
by tjod:
test
|
|
mengine.py
|
17
(13 years ago)
by tjod:
Change to popen3 to be able to capture stderr
|
|
mengine.c
|
16
(13 years ago)
by tjod:
Add back the command line options -d -i -x for dipole moment, vibrational data and logp. Have error.log directed to stdout.
|
|
matrix.c
|
3
(13 years ago)
by tjod:
test
|
|
mark.c
|
3
(13 years ago)
by tjod:
test
|
|
kvdw.c
|
3
(13 years ago)
by tjod:
test
|
|
ktorsion.c
|
3
(13 years ago)
by tjod:
test
|
|
kstrbnd.c
|
3
(13 years ago)
by tjod:
test
|
|
kopend.c
|
3
(13 years ago)
by tjod:
test
|
|
kdipole.c
|
3
(13 years ago)
by tjod:
test
|
|
kcoord.c
|
3
(13 years ago)
by tjod:
test
|
|
kcharge.c
|
3
(13 years ago)
by tjod:
test
|
|
kbond.c
|
3
(13 years ago)
by tjod:
test
|
|
kangle.c
|
3
(13 years ago)
by tjod:
test
|
|
initiali.c
|
3
(13 years ago)
by tjod:
test
|
|
hessian.c
|
3
(13 years ago)
by tjod:
test
|
|
hess.h
|
3
(13 years ago)
by tjod:
test
|
|
gmmx_run.c
|
16
(13 years ago)
by tjod:
Add back the command line options -d -i -x for dipole moment, vibrational data and logp. Have error.log directed to stdout.
|
|
gmmx.h
|
3
(13 years ago)
by tjod:
test
|
|
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.
|
|
get_mem.c
|
3
(13 years ago)
by tjod:
test
|
|
fnd_ring.c
|
3
(13 years ago)
by tjod:
test
|
|
fnd_bond.c
|
3
(13 years ago)
by tjod:
test
|
|
fix.h
|
3
(13 years ago)
by tjod:
test
|
|
field.h
|
3
(13 years ago)
by tjod:
test
|
|
field.c
|
3
(13 years ago)
by tjod:
test
|
|
etorsion.c
|
3
(13 years ago)
by tjod:
test
|
|
estrbnd.c
|
3
(13 years ago)
by tjod:
test
|
|
epimer.c
|
3
(13 years ago)
by tjod:
test
|
|
eopbend.c
|
3
(13 years ago)
by tjod:
test
|
|
eobpw.c
|
3
(13 years ago)
by tjod:
test
|
|
energies.h
|
3
(13 years ago)
by tjod:
test
|
|
ehal.c
|
3
(13 years ago)
by tjod:
test
|
|
ebufchrg.c
|
3
(13 years ago)
by tjod:
test
|
|
ebond.c
|
3
(13 years ago)
by tjod:
test
|
|
eangle.c
|
3
(13 years ago)
by tjod:
test
|
|
drugs.sdf
|
13
(13 years ago)
by tjod:
Sample file for use with mengine and mengine.py
|
|
draw.c
|
3
(13 years ago)
by tjod:
test
|
|
dipmom.c
|
3
(13 years ago)
by tjod:
test
|
|
diagc.c
|
3
(13 years ago)
by tjod:
test
|
|
derivs.h
|
3
(13 years ago)
by tjod:
test
|
|
datastat.c
|
3
(13 years ago)
by tjod:
test
|
|
cutoffs.h
|
3
(13 years ago)
by tjod:
test
|
|
column.c
|
3
(13 years ago)
by tjod:
test
|
|
caffeine.sdf
|
3
(13 years ago)
by tjod:
test
|
|
bonds_ff.h
|
3
(13 years ago)
by tjod:
test
|
|
attached.h
|
3
(13 years ago)
by tjod:
test
|
|
attach.c
|
3
(13 years ago)
by tjod:
test
|
|
atom_k.h
|
3
(13 years ago)
by tjod:
test
|
|
asnsym.c
|
3
(13 years ago)
by tjod:
test
|
|
angles.h
|
3
(13 years ago)
by tjod:
test
|
|
angles.c
|
3
(13 years ago)
by tjod:
test
|
|
active.c
|
3
(13 years ago)
by tjod:
test
|
|
SConstruct
|
3
(13 years ago)
by tjod:
test
|
|
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.
|
