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Fixed inclusion of config.h
2004-01-23
l
indahl
Fixed inclusion of c
o
n
fi
g
.
h
commit
|
commitdiff
|
tree
2004-01-23
lindahl
Fixed
the confi
g
.
h i
n
clusion
commit
|
commitdiff
|
tree
2004-01-23
lindahl
Ad
d
ed condit
i
onal inc
l
usion o
f
co
n
fig
.
h to source files
commit
|
commitdiff
|
tree
2004-01-23
lindahl
Fixed
c
ondit
i
onal inc
l
u
sion of
config
.
h
in
source files
commit
|
commitdiff
|
tree
2004-01-23
lindahl
Added conditional incl
u
sion of
config
.
h to so
u
rc
e
f
iles
.
commit
|
commitdiff
|
tree
2004-01-22
linda
h
l
Updated a comment,
a
n
d
c
h
ange
d
the rando
m
number generator
.
.
.
commit
|
commitdiff
|
tree
2004-01-22
lind
a
hl
Mod
i
f
ied
t
he
g
aussian table r
a
n
do
m
num
b
ers t
o
make
.
.
.
commit
|
commitdiff
|
tree
2004-01-22
lind
a
hl
A
dded
Mic
h
a
el Shirts long-range disp
e
rsion
a
n
d
repulsion
.
.
.
commit
|
commitdiff
|
tree
2004-01-20
lindahl
Updated versio
n
to 3
.
2
.
0
.
commit
|
commitdiff
|
tree
2004-01-05
l
indahl
Added check
for l
i
bxml2 to configure
sc
r
i
p
t
.
commit
|
commitdiff
|
tree
2003-12-07
lindahl
F
ixed up the
Make
f
ile
for the scrip
t
s
.
Now i
t
works
.
.
.
commit
|
commitdiff
|
tree
2003-12-07
lindahl
F
ixed error in Makefile
t
hat
caused the scripts
n
ot
.
.
.
commit
|
commitdiff
|
tree
2003-12-07
lind
a
hl
H
ad t
o
m
o
v
e all wrapper scr
i
pts for the an
a
lysis programs
.
.
.
commit
|
commitdiff
|
tree
2003-12-06
lindahl
Dont rem
o
ve
gener
a
ted axp_asm
.
S since non-case-sensitive
.
.
.
commit
|
commitdiff
|
tree
2003-12-06
l
indahl
R
emoved old line that manually copie
d
scripts to bindir
.
.
.
commit
|
commitdiff
|
tree
2003-12-06
lindahl
We
ca
n
t require a f
u
lly working perl install
a
t
i
on f
o
r
.
.
.
commit
|
commitdiff
|
tree
2003-12-05
lin
d
ahl
Removed gmx-ana
perl s
c
ript fr
o
m build commands
.
W
e
.
.
.
commit
|
commitdiff
|
tree
2003-12-05
lindahl
disco
.
h was not listed
a
s a source for disco
commit
|
commitdiff
|
tree
2003-12-05
lindahl
Fi
x
ed more di
s
tcheck errors
commit
|
commitdiff
|
tree
2003-12-05
l
i
ndahl
Fi
x
ed make
f
ile problems that caused make distcheck
.
.
.
commit
|
commitdiff
|
tree
2003-12-05
lindahl
Fixed prin
t
f forma
t
error
commit
|
commitdiff
|
tree
2003-12-05
li
n
dah
l
Com
m
ented
out rt
p
2xml sources
s
ince
i
t is not part
.
.
.
commit
|
commitdiff
|
tree
2003-11-27
l
indahl
Removed
rtp2xml as a defa
u
lt program
for
3
.
2
.
0
commit
|
commitdiff
|
tree
2003-11-27
lind
a
hl
Updated
dihedral generation to
read option
s
from
rtp
.
.
.
commit
|
commitdiff
|
tree
2003-11-27
lindah
l
We have a better
CG in minimi
z
e
.
c now
.
commit
|
commitdiff
|
tree
2003-11-27
l
ind
a
hl
F
ixed w
a
rnings for automak
e
-1
.
7
commit
|
commitdiff
|
tree
2003-11-27
lindah
l
Modified
r
tp files to
s
pecify whether 1,4
i
nteractions
.
.
.
commit
|
commitdiff
|
tree
2003-11-27
lin
d
a
h
l
Added
s
upport for
L-BFGS minimization
.
commit
|
commitdiff
|
tree
2003-11-27
lindahl
Fix
e
d warnings about con
s
t char and using
unini
t
ialized
.
.
.
commit
|
commitdiff
|
tree
2003-11-27
lindah
l
Changed a varia
b
le to
d
ouble - probably doesnt affect
.
.
.
commit
|
commitdiff
|
tree
2003-11-27
l
i
nd
a
hl
Added support
f
o
r L-
B
FGS mini
m
ization
.
commit
|
commitdiff
|
tree
2003-11-27
lindahl
Fix
e
d wa
r
nin
g
s about const ch
a
r
commit
|
commitdiff
|
tree
2003-11-27
lindahl
Fixe
d
accuracy bug in
double p
r
ecis
i
on
.
commit
|
commitdiff
|
tree
2003-11-27
lind
a
h
l
Fixed XDR detection w
a
rning
.
commit
|
commitdiff
|
tree
2003-11-27
l
indahl
U
pdated for automa
k
e 1
.
7
and fixed XDR de
t
ect
i
on warn
i
ng
commit
|
commitdiff
|
tree
2003-11-27
lindahl
U
p
d
ated
c
o
n
f
igu
r
atio
n
file
s
from
f
tp
.
g
nu
.
org
commit
|
commitdiff
|
tree
2003-11-18
lindahl
Fixe
d
compiler warnings
.
commit
|
commitdiff
|
tree
2003-11-18
lindahl
C
hanged to beta versio
n
in
g
commit
|
commitdiff
|
tree
2002-11-09
l
indahl
Dihedral restraint
routines
.
commit
|
commitdiff
|
tree
2002-11-08
lindahl
Added
h
eaders for dihedral restraint routines
.
commit
|
commitdiff
|
tree
2002-11-06
lind
a
hl
Parti
a
l
c
omm
i
t of the project to rem
o
ve al
l
stati
c
.
.
.
commit
|
commitdiff
|
tree
2002-11-05
l
i
ndahl
Removed deprecated/unused fil
e
s
.
commit
|
commitdiff
|
tree
2002-11-05
lindahl
Removed deprecated files
.
commit
|
commitdiff
|
tree
2002-11-01
l
in
d
ahl
Rem
o
ve
d
by m
i
stake
commit
|
commitdiff
|
tree
2002-10-31
lindahl
Removed genalg
.
h by mistake
commit
|
commitdiff
|
tree
2002-10-31
linda
h
l
Re
m
oved g
e
nalg
.
c by mi
s
tak
e
commit
|
commitdiff
|
tree
2002-10-28
lin
d
a
h
l
R
e
m
o
v
ed d
e
precated f
i
les
.
commit
|
commitdiff
|
tree
2002-10-28
lin
d
ahl
Removed unus
e
d Poissi
o
n
stuff
.
commit
|
commitdiff
|
tree
2002-10-28
l
indahl
Rem
o
ved de
p
reca
t
ed
f
iles
.
commit
|
commitdiff
|
tree
2002-10-28
lindahl
Rem
o
ved de
p
recated f
i
le
s
.
commit
|
commitdiff
|
tree
2002-10-28
lindahl
Re
m
o
ved depre
c
ated
f
iles
.
commit
|
commitdiff
|
tree
2002-10-28
l
i
n
d
ahl
Removed deprec
a
t
e
d
files
.
commit
|
commitdiff
|
tree
2002-10-28
linda
h
l
Remo
v
e
d
dep
r
ecated fil
e
s
.
commit
|
commitdiff
|
tree
2002-10-28
lindahl
Removed deprecat
e
d
files
.
commit
|
commitdiff
|
tree
2002-10-28
lind
a
hl
R
e
m
oved de
p
recated files
.
commit
|
commitdiff
|
tree
2002-10-28
lindahl
Deprecat
e
d functions removed
commit
|
commitdiff
|
tree
2002-10-07
lin
d
ahl
C
ha
n
ged the
a
ngl
e
o
f flexible SPC and
SPC/E to be exa
c
t
ly
.
.
.
commit
|
commitdiff
|
tree
2002-10-07
l
i
n
da
h
l
Ad
d
e
d
dv
e
c - this is an
r
vec w
h
ich is al
w
ays double
.
.
.
commit
|
commitdiff
|
tree
2002-09-26
lindahl
Fixed a stup
i
d bu
g
in inl
3
130 that
I
i
n
tro
d
uce
d
in
.
.
.
commit
|
commitdiff
|
tree
2002-09-25
linda
h
l
Removed
stupid
a
sm debug co
d
e from ewald_u
t
il
.
c
commit
|
commitdiff
|
tree
2002-09-24
lin
d
a
h
l
Removed a
d
ebug message from ewald_util
.
c
commit
|
commitdiff
|
tree
2002-09-20
l
i
ndahl
Removed unused
opt
i
mizations in mk
i
nl
.
commit
|
commitdiff
|
tree
2002-09-12
lindahl
Fixed a bu
g
in inl1130 th
a
t
I
introduced
w
hen fixing
.
.
.
commit
|
commitdiff
|
tree
2002-09-09
lindahl
Fi
x
ed a b
u
g
a
f
fecting the e
n
ergy (not fo
r
c
e
s
) for odd
.
.
.
commit
|
commitdiff
|
tree
2002-08-02
li
n
d
ahl
Updated gcc
c
ompi
l
e
r
a
n
d flag detect
i
o
n
o
n
OS
X
commit
|
commitdiff
|
tree
2002-08-01
lindahl
Improved the
p
erformance on
P
ow
e
rpc by tweaking
t
h
e
.
.
.
commit
|
commitdiff
|
tree
2002-07-02
lind
a
hl
M
o
dified bond names in ARGN
commit
|
commitdiff
|
tree
2002-06-25
lindahl
Increase
d
the extra table
distance
from 0
.
6 to 1
.
2
commit
|
commitdiff
|
tree
2002-06-25
l
indahl
Incr
e
ased ext
r
a
table distance from 0
.
6 to
1
.
0
.
commit
|
commitdiff
|
tree
2002-06-25
lindahl
Fixed a bug in t
h
e
p
d
b
-writing code
.
commit
|
commitdiff
|
tree
2002-06-13
l
inda
h
l
Added constraints section
commit
|
commitdiff
|
tree
2002-06-13
l
i
nd
a
hl
Added dummy2 parameters generation
r
outi
n
e
.
commit
|
commitdiff
|
tree
2002-06-13
lindahl
Removed
non-working and
no
n
-used dummy2 paramet
e
r routi
n
e
.
commit
|
commitdiff
|
tree
2002-06-13
lindahl
Fix
e
d a problem
with met
a
l
io
n
atomtypes
.
commit
|
commitdiff
|
tree
2002-06-12
lindahl
Added m
e
ta
l
ions
to OP
L
S
.
commit
|
commitdiff
|
tree
2002-06-12
l
indah
l
Added
d
um
m
y database files
commit
|
commitdiff
|
tree
2002-06-12
l
indahl
I
mplemented
free
ene
r
gy for R
y
ckaert-Be
l
l
emans so w
e
.
.
.
commit
|
commitdiff
|
tree
2002-06-12
lindahl
F
i
xed mass distribu
t
io
n
b
u
g in dummy generation rout
i
nes
.
commit
|
commitdiff
|
tree
2002-06-07
lindahl
Change
d
atom type renumbering to
merge
t
y
pes w
i
th identical
.
.
.
commit
|
commitdiff
|
tree
2002-06-07
linda
h
l
Fixed the path-searching when comma
n
d is g
i
ven
as a
.
.
.
commit
|
commitdiff
|
tree
2002-06-07
lindahl
Added d
u
m
my construc
t
ion types
commit
|
commitdiff
|
tree
2002-06-06
lindahl
Renamed opls :
-
)
commit
|
commitdiff
|
tree
2002-06-06
l
i
n
d
ahl
Updated OPLS rt
p
d
atabase w
i
th repara
m
et
e
rized
d
i
h
edrals
.
commit
|
commitdiff
|
tree
2002-06-05
l
i
nd
a
h
l
Modified
fo
r
cefield an
d
to
p
ology parsi
n
g for
O
P
LS-aa
.
commit
|
commitdiff
|
tree
2002-06-05
lindahl
Added the OPLS all-
a
t
o
m for
c
e fiel
d
.
This requires
.
.
.
commit
|
commitdiff
|
tree
2002-05-23
lindahl
Chang
e
d
a
n
r+ permiss
i
o
n
t
o
r, to al
l
ow read-only xdr
.
.
.
commit
|
commitdiff
|
tree
2002-05-02
lin
d
ahl
Modified the t
e
r
m
ini
database routines to aut
o
matically
.
.
.
commit
|
commitdiff
|
tree
2002-05-02
lindahl
Impl
e
mented
support for separate atom types for bond
e
d
.
.
.
commit
|
commitdiff
|
tree
2002-04-23
lindah
l
Changed the ord
e
r so we fi
r
st che
c
k 2-atom di
h
edrals
.
.
.
commit
|
commitdiff
|
tree
2002-04-23
lindahl
Implem
e
nted a fifth and
s
ix
c
olumn to support
a
utomati
c
.
.
.
commit
|
commitdiff
|
tree
2002-04-18
lindahl
Fixed comment
a
bout
S
S
E not b
e
ing u
s
ed on
A
t
hlon XP
.
.
.
commit
|
commitdiff
|
tree
2002-04-13
lindahl
Fixed a compile error in double prec
i
sion gmx_erf
.
.
.
.
commit
|
commitdiff
|
tree
2002-04-03
l
indahl
Implemented
intel compiler
s
upport on ia
6
4
.
commit
|
commitdiff
|
tree
2002-04-02
lindah
l
Fix
e
d compil
e
-time
w
arni
n
gs and made tools compile
.
.
.
commit
|
commitdiff
|
tree
2002-04-02
lind
a
hl
Changed de
f
a
ult inst
a
ll
a
tion location on windows
commit
|
commitdiff
|
tree
2002-04-02
lindah
l
Modifi
e
d futil to sup
p
ort windows and cyg
w
in
.
commit
|
commitdiff
|
tree
2002-04-02
lindahl
Fixed compiler warn
i
ngs and a linker err
o
r ms
g
in
g
mx_system
.
.
.
commit
|
commitdiff
|
tree
2002-04-01
lind
a
hl
Removed
a
n
u
n
u
s
e
d
stat
e
me
n
t
(d
r
.
ndr=0) that
caused
.
.
.
commit
|
commitdiff
|
tree
2002-04-01
lindahl
Remove
d
an dubi
o
us stateme
n
t; dt was
cal
c
ulates as
.
.
.
commit
|
commitdiff
|
tree
2002-04-01
linda
h
l
Changes u_s
h
o
r
t
t
o
unsig
n
e
d
short
for port
a
bili
t
y
.
commit
|
commitdiff
|
tree
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