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Deprecated functions removed
2002-10-28
lindahl
Depr
e
cated functions removed
commit
|
commitdiff
|
tree
2002-10-07
lind
a
h
l
Cha
n
ged
t
he angle of flex
i
ble SP
C
and
S
PC/E to be
exa
c
t
l
y
.
.
.
commit
|
commitdiff
|
tree
2002-10-07
lin
d
ahl
A
dded dvec - this is an rvec which is a
l
ways double
.
.
.
commit
|
commitdiff
|
tree
2002-09-26
lindah
l
Fix
e
d a stupi
d
bug
in
i
nl3130
t
hat I introduced in
.
.
.
commit
|
commitdiff
|
tree
2002-09-25
l
i
n
d
ahl
Rem
o
ved stupid asm
d
ebug code
f
rom
e
w
ald_util
.
c
commit
|
commitdiff
|
tree
2002-09-24
lindahl
Removed a deb
u
g message from ewald_ut
i
l
.
c
commit
|
commitdiff
|
tree
2002-09-20
l
i
n
dahl
R
e
moved unused optimization
s
in mkinl
.
commit
|
commitdiff
|
tree
2002-09-12
l
indahl
Fixe
d
a
b
ug in i
n
l1130
t
h
at
I in
t
rod
u
ced w
h
en fixin
g
.
.
.
commit
|
commitdiff
|
tree
2002-09-09
lindahl
Fixed a bug affecting the
e
nergy (not forces) for odd
.
.
.
commit
|
commitdiff
|
tree
2002-08-02
linda
h
l
Updated gcc c
o
m
piler and flag
d
etection on OS
X
commit
|
commitdiff
|
tree
2002-08-01
lind
a
hl
Impr
o
ved
t
he performance on Powerpc
by tw
e
aking the
.
.
.
commit
|
commitdiff
|
tree
2002-07-02
lin
d
ahl
Modified bond
names in
A
RGN
commit
|
commitdiff
|
tree
2002-06-25
l
i
ndahl
Increased the e
x
t
r
a table distanc
e
from 0
.
6 to
1
.
2
commit
|
commitdiff
|
tree
2002-06-25
lindahl
Incre
a
s
e
d
e
xtra table dista
n
c
e from 0
.
6 t
o
1
.
0
.
commit
|
commitdiff
|
tree
2002-06-25
lindahl
Fixed a bug in the pdb-writing code
.
commit
|
commitdiff
|
tree
2002-06-13
lindahl
Added constraint
s
s
ectio
n
commit
|
commitdiff
|
tree
2002-06-13
lindahl
Added
dummy2 parameters generation rout
i
n
e
.
commit
|
commitdiff
|
tree
2002-06-13
lindahl
Remo
v
e
d
non-wo
r
king and non-us
e
d dumm
y
2 par
a
meter
r
out
i
ne
.
commit
|
commitdiff
|
tree
2002-06-13
l
i
n
d
a
hl
Fixed a problem with metal ion at
o
m
types
.
commit
|
commitdiff
|
tree
2002-06-12
l
inda
h
l
Adde
d
m
etal
io
n
s
to O
P
LS
.
commit
|
commitdiff
|
tree
2002-06-12
lindahl
Add
e
d du
m
my data
b
ase files
commit
|
commitdiff
|
tree
2002-06-12
lindahl
I
mplemente
d
f
ree
ener
g
y for Rycka
e
rt-Be
l
lemans
s
o we
.
.
.
commit
|
commitdiff
|
tree
2002-06-12
l
indahl
Fixed mass
d
istribut
i
o
n
bug in dummy
g
e
neration routi
n
es
.
commit
|
commitdiff
|
tree
2002-06-07
li
n
dahl
Change
d
atom type renumbering to merge types with identi
c
al
.
.
.
commit
|
commitdiff
|
tree
2002-06-07
lin
d
ahl
Fixed
t
he path-s
e
arching
w
h
e
n
command
i
s given as a
.
.
.
commit
|
commitdiff
|
tree
2002-06-07
l
i
n
dahl
A
dded dummy
const
r
uction types
commit
|
commitdiff
|
tree
2002-06-06
l
inda
h
l
R
e
named opls :-
)
commit
|
commitdiff
|
tree
2002-06-06
lindah
l
Updated OPLS rtp
d
atabase with reparamete
r
ized dih
e
drals
.
commit
|
commitdiff
|
tree
2002-06-05
lindahl
Modifi
e
d f
o
rc
e
field and
topology parsing for OPLS-aa
.
commit
|
commitdiff
|
tree
2002-06-05
lindahl
Ad
d
ed the
O
P
L
S
al
l
-atom
for
c
e field
.
T
h
is
re
q
u
i
res
.
.
.
commit
|
commitdiff
|
tree
2002-05-23
l
i
n
d
ahl
Ch
a
nged an
r
+ pe
r
missi
o
n to
r
, to allow
read-o
n
ly xdr
.
.
.
commit
|
commitdiff
|
tree
2002-05-02
l
i
ndahl
Modi
f
ied
t
he termin
i
d
atabase
r
outi
n
e
s
to au
t
omaticall
y
.
.
.
commit
|
commitdiff
|
tree
2002-05-02
lind
a
hl
I
m
pl
e
mented support for s
e
parate ato
m
types for bonded
.
.
.
commit
|
commitdiff
|
tree
2002-04-23
lindah
l
Changed the order so we
f
i
rst chec
k
2-atom
d
i
hedrals
.
.
.
commit
|
commitdiff
|
tree
2002-04-23
lindahl
Im
p
lemented
a fi
f
th a
n
d six co
l
umn to su
p
por
t
automatic
.
.
.
commit
|
commitdiff
|
tree
2002-04-18
li
n
da
h
l
Fi
x
ed comment ab
o
ut SSE
n
ot being
u
sed on Athlon XP
.
.
.
commit
|
commitdiff
|
tree
2002-04-13
lindahl
Fixed a c
o
mpile err
o
r i
n
double p
r
ecision
g
mx_erf
.
.
.
.
commit
|
commitdiff
|
tree
2002-04-03
l
i
nd
a
h
l
Impleme
n
ted intel compiler suppo
r
t
o
n ia64
.
commit
|
commitdiff
|
tree
2002-04-02
lindahl
F
i
xed compil
e
-
t
ime warnin
g
s and
made t
o
ol
s
c
ompile
.
.
.
commit
|
commitdiff
|
tree
2002-04-02
lindahl
Changed default installa
t
ion locat
i
on
on windows
commit
|
commitdiff
|
tree
2002-04-02
lin
d
ahl
Modified futil to support windows and c
y
gwin
.
commit
|
commitdiff
|
tree
2002-04-02
li
n
dahl
Fixe
d
compiler wa
r
n
i
ngs and
a linker
error msg
in gmx_sy
s
tem
.
.
.
commit
|
commitdiff
|
tree
2002-04-01
l
indahl
Remo
v
ed an
unu
s
ed state
m
ent (dr
.
ndr=0) that caus
e
d
.
.
.
commit
|
commitdiff
|
tree
2002-04-01
li
n
d
a
hl
Re
m
oved
an d
u
b
ious statement; dt was
c
alculates as
.
.
.
commit
|
commitdiff
|
tree
2002-04-01
li
n
d
ahl
Changes u_short
t
o
unsign
e
d
short for portability
.
commit
|
commitdiff
|
tree
2002-04-01
lindahl
Implement
e
d win32 and cygwin suppor
t
.
commit
|
commitdiff
|
tree
2002-03-09
lindahl
Fix
e
d optimization options for r
s
60
0
0 when ide
n
tified
.
.
.
commit
|
commitdiff
|
tree
2002-03-07
li
n
dahl
Introduced development ve
r
sioning & warnings
i
n hea
d
.
.
.
commit
|
commitdiff
|
tree
2002-03-07
li
n
dahl
This
file
i
s
cre
a
ted by the bo
o
tstrap script
commit
|
commitdiff
|
tree
2002-03-01
lindahl
Fixed
s
hell sc
r
ipt tes
t
c
on
s
tructs
t
h
a
t
d
idn't
w
ork
.
.
.
commit
|
commitdiff
|
tree
2002-03-01
lindahl
Added x86_sse
2
.
h to the dis
t
ributi
o
n makefile
commit
|
commitdiff
|
tree
2002-02-28
l
indahl
Upd
a
ted version numbers
commit
|
commitdiff
|
tree
2002-02-28
lindah
l
Remove
d
the development version warn
i
ng
.
commit
|
commitdiff
|
tree
2002-02-28
lindahl
Forgot to remove the beta designation b
e
fo
r
e creat
i
ng
.
.
.
commit
|
commitdiff
|
tree
2002-02-28
lindahl
Removed defaults en
t
ries - t
h
ey are in the forcefield
.
.
.
commit
|
commitdiff
|
tree
2002-02-28
lin
d
ahl
Updated manua
l
and ht
m
l p
a
ges, and chang
e
d versio
n
.
.
.
commit
|
commitdiff
|
tree
2002-02-28
l
indah
l
Updated scripts to make
3
.
1
documentation
commit
|
commitdiff
|
tree
2002-02-26
lindahl
Fixed minor bugs
i
n PPC
G
3 detection
.
commit
|
commitdiff
|
tree
2002-02-19
lindahl
Added a
(
lost?) topology
f
ile to the d
i
stribution,
.
.
.
commit
|
commitdiff
|
tree
2002-02-16
lindahl
Update
d
rpm script
s
for redhat
7
.
2, and
move
d
stu
f
f
.
.
.
commit
|
commitdiff
|
tree
2002-02-16
l
indahl
Fixed minor distribution
m
akefil
e
bu
g
s
commit
|
commitdiff
|
tree
2002-02-14
lindahl
Fixed the "m
a
ke
links" target, a
n
d updated dssp
to
.
.
.
commit
|
commitdiff
|
tree
2002-02-13
l
indahl
Fixe
d
a no-lineb
r
e
a
k
-at-e
n
d-
o
f
-
file warning
commit
|
commitdiff
|
tree
2002-02-13
lindahl
Update
d
v
e
rsion for the beta
rele
a
s
e
commit
|
commitdiff
|
tree
2002-02-11
linda
h
l
U
p
dat
e
d version
n
umbers
.
commit
|
commitdiff
|
tree
2002-01-29
lindah
l
Fixed bugs in t
h
e charge and dipole Ewald corrections
.
commit
|
commitdiff
|
tree
2002-01-24
linda
h
l
M
ade
l
a
rge
file support more foolproof
.
commit
|
commitdiff
|
tree
2002-01-24
lindahl
S
SE2 double precisi
o
n asse
m
bl
y
l
oops
.
commit
|
commitdiff
|
tree
2002-01-24
l
indahl
Removed obs
o
lete
files
commit
|
commitdiff
|
tree
2002-01-24
lindahl
Removed obsolete fi
l
e
s
commit
|
commitdiff
|
tree
2002-01-24
l
i
n
dahl
Added SSE
2
inner loop support,
a
nd fix
e
d
a forma
t
in
.
.
.
commit
|
commitdiff
|
tree
2002-01-24
lindahl
SSE2 double precision assem
b
ly sup
p
ort,
a
nd support
.
.
.
commit
|
commitdiff
|
tree
2002-01-24
lindahl
New config
.
guess that correctly identifies the intel
.
.
.
commit
|
commitdiff
|
tree
2002-01-24
lindahl
Updated
configure s
c
r
i
pt to support i
n
tel compiler
s
.
.
.
commit
|
commitdiff
|
tree
2002-01-24
lindahl
Updat
e
d c
o
nfigure scri
p
t to
su
p
port intel compilers
.
.
.
commit
|
commitdiff
|
tree
2001-11-22
lindahl
A
d
de
d
non-f
o
rce (monte carlo) inner loops
using S
S
E
.
.
.
commit
|
commitdiff
|
tree
2001-11-22
lindahl
Added inner loop
s
without fo
r
ce calcula
t
ion (f
o
r monte
.
.
.
commit
|
commitdiff
|
tree
2001-11-16
l
i
n
dahl
Removed malloc
.
h checking - it should be includ
e
d
t
hrough
.
.
.
commit
|
commitdiff
|
tree
2001-11-15
lindahl
Use
r
ed
i
r
ection iso second nam
e
f
or
c
pp on OS
X
.
commit
|
commitdiff
|
tree
2001-11-15
l
i
nda
h
l
Forgo
t
to replace check
_
x86cpu w
i
t
h detect_cpu in do_14
commit
|
commitdiff
|
tree
2001-11-15
l
indahl
C
h
anged
t
he
x
86 cpu check t
o
a
gene
r
a
l
c
pu
detection
.
.
.
commit
|
commitdiff
|
tree
2001-11-15
l
i
ndahl
Removed x86trunc when
u
sing
dou
b
le prec
.
(re
g
ister
s
.
.
.
commit
|
commitdiff
|
tree
2001-11-15
lind
a
hl
Added altivec inner
loop
s
.
The cpu detection
has been
.
.
.
commit
|
commitdiff
|
tree
2001-11-15
linda
h
l
Updat
e
d article
reference
.
commit
|
commitdiff
|
tree
2001-11-15
li
n
da
h
l
U
pdated
article re
f
erence
.
commit
|
commitdiff
|
tree
2001-11-15
lindahl
Updat
e
d a
r
t
icl
e
referen
c
e
.
commit
|
commitdiff
|
tree
2001-11-15
lindahl
Updated
article refe
r
ence
.
commit
|
commitdiff
|
tree
2001-11-15
l
i
nda
h
l
Update
d
arti
c
le reference
.
commit
|
commitdiff
|
tree
2001-11-15
lindah
l
Updated a
r
ticle reference
.
commit
|
commitdiff
|
tree
2001-11-15
lindahl
C
h
anged x86 cpu de
t
ection to a
g
eneral r
o
ut
i
ne, with
.
.
.
commit
|
commitdiff
|
tree
2001-11-15
lindahl
Obsolete file
.
commit
|
commitdiff
|
tree
2001-10-26
lindahl
Re-fixed t
h
e
bugfix that
w
as introduc
e
d in 3
.
0
.
4
.
commit
|
commitdiff
|
tree
2001-10-24
lindahl
F
ixed a bug that can
o
cc
u
r
i
n VERY RAR
E
circumstances
.
.
.
commit
|
commitdiff
|
tree
2001-10-23
l
i
ndahl
F
i
xed a rea
c
t
i
on-field bug; th
e
same
name was used
.
.
.
commit
|
commitdiff
|
tree
2001-10-23
l
indahl
Fixed bugs with undefined
s
ymb
o
ls that weren'
t
picked
.
.
.
commit
|
commitdiff
|
tree
2001-10-23
l
indahl
Fixed a
bug i
n
l i
n
l2020
a
n
d inl2120 a
f
fe
c
t
i
ng some
.
.
.
commit
|
commitdiff
|
tree
2001-09-12
lindahl
Rem
o
v
e
d
m
p
iio
.
l
o
an
d
libnet
.
l
o
as
ext
r
a objects in
.
.
.
commit
|
commitdiff
|
tree
2001-09-07
lindahl
D
isabl
e
ax
p
asm by default
.
T
h
e
re are t
o
o many
cases
.
.
.
commit
|
commitdiff
|
tree
2001-09-07
lindahl
Remove i
r
ix -wof
f
flag when no
t
usi
n
g i
r
ix/sgi compilers
commit
|
commitdiff
|
tree
2001-08-30
lindah
l
Som
e
versions o
f
/lib
/
cpp dont
understand redirection
.
.
.
commit
|
commitdiff
|
tree
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