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Changed to beta versioning
2003-11-18
lindahl
Changed to
b
e
ta
v
e
rsioni
n
g
commit
|
commitdiff
|
tree
2002-11-09
li
n
dah
l
Di
h
edral
r
estraint
routines
.
commit
|
commitdiff
|
tree
2002-11-08
lindahl
A
d
ded heade
r
s for dihedral re
s
traint routines
.
commit
|
commitdiff
|
tree
2002-11-06
l
i
ndahl
Partial
c
o
mmit o
f
the project
t
o remove a
l
l stati
c
.
.
.
commit
|
commitdiff
|
tree
2002-11-05
l
indahl
Removed deprecated/unused files
.
commit
|
commitdiff
|
tree
2002-11-05
l
i
n
dahl
Removed deprecate
d
files
.
commit
|
commitdiff
|
tree
2002-11-01
lin
d
ahl
Removed by mis
t
a
k
e
commit
|
commitdiff
|
tree
2002-10-31
lind
a
hl
R
emo
v
ed gena
l
g
.
h by
m
istake
commit
|
commitdiff
|
tree
2002-10-31
lindahl
Removed gena
l
g
.
c by mist
a
ke
commit
|
commitdiff
|
tree
2002-10-28
lind
a
hl
Removed de
p
recated files
.
commit
|
commitdiff
|
tree
2002-10-28
lindahl
Removed u
n
used Poission stu
f
f
.
commit
|
commitdiff
|
tree
2002-10-28
l
indahl
Removed deprecated files
.
commit
|
commitdiff
|
tree
2002-10-28
lindahl
R
e
moved deprecat
e
d files
.
commit
|
commitdiff
|
tree
2002-10-28
lindahl
Removed d
e
p
recated
f
i
l
es
.
commit
|
commitdiff
|
tree
2002-10-28
lin
d
ahl
Rem
o
v
ed depr
e
cated f
i
l
e
s
.
commit
|
commitdiff
|
tree
2002-10-28
l
i
nda
h
l
Removed
deprecate
d
f
i
les
.
commit
|
commitdiff
|
tree
2002-10-28
lindahl
Removed
dep
r
ecated file
s
.
commit
|
commitdiff
|
tree
2002-10-28
lindahl
Rem
o
v
ed deprecat
e
d
files
.
commit
|
commitdiff
|
tree
2002-10-28
li
n
dahl
Deprecat
e
d functions remo
v
ed
commit
|
commitdiff
|
tree
2002-10-07
l
in
d
ahl
C
hange
d
the angle of flexible SPC and
S
P
C
/E to
b
e ex
a
ctly
.
.
.
commit
|
commitdiff
|
tree
2002-10-07
li
n
dahl
Ad
d
ed dvec - this is an rvec whic
h
is a
l
w
ays double
.
.
.
commit
|
commitdiff
|
tree
2002-09-26
lindahl
Fi
x
ed a stupid
bug
i
n
inl3130 th
a
t I
i
nt
r
oduced
in
.
.
.
commit
|
commitdiff
|
tree
2002-09-25
lin
d
ahl
Removed stupid a
s
m
d
ebug code from ewald_uti
l
.
c
commit
|
commitdiff
|
tree
2002-09-24
lindahl
Removed a debug message
f
r
om ewald_ut
i
l
.
c
commit
|
commitdiff
|
tree
2002-09-20
lindahl
Remo
v
ed unused optimization
s
in
mk
i
nl
.
commit
|
commitdiff
|
tree
2002-09-12
lindahl
Fixed
a
bug in inl1130
t
hat I introduced
when
f
ixin
g
.
.
.
commit
|
commitdiff
|
tree
2002-09-09
l
indah
l
Fixed a bug affecting the ene
r
gy (n
o
t forces
)
for odd
.
.
.
commit
|
commitdiff
|
tree
2002-08-02
lindahl
U
p
d
ated gcc compiler and flag detection
on OS X
commit
|
commitdiff
|
tree
2002-08-01
lindah
l
Improved
t
he performance on Powerpc
b
y tweak
i
ng
the
.
.
.
commit
|
commitdiff
|
tree
2002-07-02
lindahl
Mod
i
fied b
o
nd names in ARG
N
commit
|
commitdiff
|
tree
2002-06-25
lin
d
ahl
I
ncreased the e
x
tra t
a
ble
d
ist
a
nce from 0
.
6
t
o 1
.
2
commit
|
commitdiff
|
tree
2002-06-25
lind
a
h
l
Increased extra table distance from 0
.
6 to
1
.
0
.
commit
|
commitdiff
|
tree
2002-06-25
lin
d
ahl
Fix
e
d a bug in the
pdb-writing
c
ode
.
commit
|
commitdiff
|
tree
2002-06-13
lind
a
hl
Added constr
a
ints sectio
n
commit
|
commitdiff
|
tree
2002-06-13
l
i
ndah
l
Added dummy2 parameters generation routine
.
commit
|
commitdiff
|
tree
2002-06-13
lin
d
ahl
Re
m
oved non-worki
n
g and non-used dum
m
y2 parameter routine
.
commit
|
commitdiff
|
tree
2002-06-13
l
i
ndahl
F
i
x
ed a problem with metal ion
a
t
omtypes
.
commit
|
commitdiff
|
tree
2002-06-12
lindahl
Added metal
ions to OPLS
.
commit
|
commitdiff
|
tree
2002-06-12
lindahl
Added
d
ummy dat
a
base
f
iles
commit
|
commitdiff
|
tree
2002-06-12
l
i
ndah
l
Imp
l
emented free energ
y
for Ryckaert-Bellemans so we
.
.
.
commit
|
commitdiff
|
tree
2002-06-12
lindahl
Fixed
mass dist
r
ibution bug in d
u
mmy generation r
o
uti
n
e
s
.
commit
|
commitdiff
|
tree
2002-06-07
l
i
ndahl
Changed
a
t
om type renumb
e
ring to m
e
r
g
e
types
with
identical
.
.
.
commit
|
commitdiff
|
tree
2002-06-07
lindahl
Fix
e
d the
path-searching when com
m
and is
gi
v
en as a
.
.
.
commit
|
commitdiff
|
tree
2002-06-07
li
n
dahl
A
dded dummy construction types
commit
|
commitdiff
|
tree
2002-06-06
linda
h
l
Renamed opls :-
)
commit
|
commitdiff
|
tree
2002-06-06
lindah
l
Updated OPLS
r
tp dat
a
base
w
i
t
h
r
epara
m
eterized d
i
hedrals
.
commit
|
commitdiff
|
tree
2002-06-05
lindahl
Modif
i
ed
f
orcefield and topo
l
ogy parsing for OPLS-aa
.
commit
|
commitdiff
|
tree
2002-06-05
lindahl
Added the OPLS al
l
-a
t
o
m
force fi
e
l
d
.
T
h
is requires
.
.
.
commit
|
commitdiff
|
tree
2002-05-23
lindahl
Chang
e
d
a
n
r
+ permis
s
ion to r, to allow read-on
l
y xdr
.
.
.
commit
|
commitdiff
|
tree
2002-05-02
lindahl
Modified
the
t
ermini
d
atabas
e
routines to automa
t
ical
l
y
.
.
.
commit
|
commitdiff
|
tree
2002-05-02
lindahl
Implem
e
nted
support for s
e
parate
a
t
om
types fo
r
b
o
nded
.
.
.
commit
|
commitdiff
|
tree
2002-04-23
lindahl
Chang
e
d the or
d
er so we
f
irst check 2-atom dihe
d
ra
l
s
.
.
.
commit
|
commitdiff
|
tree
2002-04-23
l
i
ndahl
Im
p
lemented a f
i
f
t
h and s
i
x column to support autom
a
tic
.
.
.
commit
|
commitdiff
|
tree
2002-04-18
lin
d
ahl
Fixed comment ab
o
ut SSE n
o
t
being used on Athlon
XP
.
.
.
commit
|
commitdiff
|
tree
2002-04-13
lindahl
Fixed a compile e
r
ror in double preci
s
ion gm
x
_er
f
.
.
.
.
commit
|
commitdiff
|
tree
2002-04-03
linda
h
l
I
m
plemented intel c
o
mpiler
support
on ia64
.
commit
|
commitdiff
|
tree
2002-04-02
lin
d
ahl
Fixed
c
ompile
-
t
i
me warnin
g
s
and made tools com
p
ile
.
.
.
commit
|
commitdiff
|
tree
2002-04-02
li
n
da
h
l
Changed default installat
i
o
n
location
on window
s
commit
|
commitdiff
|
tree
2002-04-02
lindahl
Modified
futil
t
o
s
upport
win
d
ows and cygwin
.
commit
|
commitdiff
|
tree
2002-04-02
lindahl
Fixed compi
l
er
war
n
ings and a linker error msg in gmx_system
.
.
.
commit
|
commitdiff
|
tree
2002-04-01
lindahl
Rem
o
ve
d
a
n unused stat
e
me
n
t
(dr
.
ndr=0) th
a
t cau
s
ed
.
.
.
commit
|
commitdiff
|
tree
2002-04-01
linda
h
l
Re
m
oved an dubious statement; dt was
calculates
as
.
.
.
commit
|
commitdiff
|
tree
2002-04-01
lindahl
Chang
e
s
u
_short
to
u
nsigned short for p
o
r
t
ability
.
commit
|
commitdiff
|
tree
2002-04-01
l
i
nda
h
l
Imp
l
e
m
ented win32 a
n
d cygwin
support
.
commit
|
commitdiff
|
tree
2002-03-09
lindah
l
F
ixed optimization options for rs6000 when id
e
n
tified
.
.
.
commit
|
commitdiff
|
tree
2002-03-07
lin
d
a
hl
I
n
troduc
e
d deve
l
opme
n
t versioning & warn
i
ngs in head
.
.
.
commit
|
commitdiff
|
tree
2002-03-07
lind
a
hl
T
his file is
c
rea
t
ed
by the
bootstrap s
c
ript
commit
|
commitdiff
|
tree
2002-03-01
li
n
dahl
F
i
xed shell script
t
e
s
t construc
t
s that didn't work
.
.
.
commit
|
commitdiff
|
tree
2002-03-01
linda
h
l
Added x8
6
_s
s
e2
.
h
to the dis
t
ributi
o
n makef
i
le
commit
|
commitdiff
|
tree
2002-02-28
lindahl
Updated vers
i
o
n
numbers
commit
|
commitdiff
|
tree
2002-02-28
linda
h
l
R
emov
e
d
th
e
d
e
velopment ver
s
ion warning
.
commit
|
commitdiff
|
tree
2002-02-28
lindahl
Forg
o
t to remove th
e
bet
a
designation before creating
.
.
.
commit
|
commitdiff
|
tree
2002-02-28
lindahl
R
e
moved defaul
t
s entries - th
e
y
a
r
e
in
t
h
e for
c
efie
l
d
.
.
.
commit
|
commitdiff
|
tree
2002-02-28
lindahl
U
p
dated manu
a
l a
n
d
h
t
ml pages, and
changed
v
e
rsion
.
.
.
commit
|
commitdiff
|
tree
2002-02-28
lindahl
Updated scri
p
ts to make 3
.
1 docum
e
ntation
commit
|
commitdiff
|
tree
2002-02-26
li
n
dahl
Fixed minor bugs in
PP
C
G3 de
t
ection
.
commit
|
commitdiff
|
tree
2002-02-19
lindahl
A
d
ded a (
l
ost?)
t
opolog
y
fi
l
e to the distribution,
.
.
.
commit
|
commitdiff
|
tree
2002-02-16
lindahl
Up
d
ated rpm script
s
f
o
r redhat 7
.
2, and
moved stuff
.
.
.
commit
|
commitdiff
|
tree
2002-02-16
lindahl
Fixed minor distribution makefile bugs
commit
|
commitdiff
|
tree
2002-02-14
l
inda
h
l
Fixed the "make l
i
nks" target,
a
nd u
p
dated dssp to
.
.
.
commit
|
commitdiff
|
tree
2002-02-13
lindahl
Fixed a no-lin
e
break-at-end-of-fil
e
war
n
ing
commit
|
commitdiff
|
tree
2002-02-13
l
i
ndahl
Updated v
e
rsi
o
n for the beta release
commit
|
commitdiff
|
tree
2002-02-11
li
n
d
ahl
Updated versio
n
num
b
ers
.
commit
|
commitdiff
|
tree
2002-01-29
lindahl
F
ixed bu
g
s in the ch
a
rge and dipole Ewald corrections
.
commit
|
commitdiff
|
tree
2002-01-24
li
n
dah
l
M
ade
l
a
r
g
e file su
p
port mor
e
foo
l
proof
.
commit
|
commitdiff
|
tree
2002-01-24
lindahl
SSE2 double prec
i
sion ass
e
mbly loo
p
s
.
commit
|
commitdiff
|
tree
2002-01-24
lindahl
Removed obsolet
e
files
commit
|
commitdiff
|
tree
2002-01-24
lindah
l
Rem
o
ved obsolete
files
commit
|
commitdiff
|
tree
2002-01-24
lindahl
A
d
ded SSE2 inner
l
oop suppo
r
t
,
and
fixed a format in
.
.
.
commit
|
commitdiff
|
tree
2002-01-24
lindahl
SS
E
2
d
ouble preci
s
ion asse
m
bly support,
a
nd support
.
.
.
commit
|
commitdiff
|
tree
2002-01-24
l
indahl
New c
o
n
f
ig
.
gu
e
ss
t
h
a
t correctly identifies
th
e
i
n
t
el
.
.
.
commit
|
commitdiff
|
tree
2002-01-24
lindahl
Updated configure script to suppor
t
in
t
el compilers
.
.
.
commit
|
commitdiff
|
tree
2002-01-24
li
n
da
h
l
Updated c
o
nfigure script
t
o support intel
compilers
.
.
.
commit
|
commitdiff
|
tree
2001-11-22
lindahl
A
d
de
d
non-f
o
rce (mo
n
te ca
r
lo
)
inner loops using S
S
E
.
.
.
commit
|
commitdiff
|
tree
2001-11-22
lindahl
Added inner
loo
p
s without
f
or
c
e calculation
(for monte
.
.
.
commit
|
commitdiff
|
tree
2001-11-16
l
i
n
dahl
R
e
m
oved mallo
c
.
h
checkin
g
- it should be included through
.
.
.
commit
|
commitdiff
|
tree
2001-11-15
lindahl
U
s
e r
e
di
r
ection iso second name for cpp on
O
S X
.
commit
|
commitdiff
|
tree
2001-11-15
lindahl
Forgot to replace ch
e
ck_x86cpu w
i
th detect_cpu
i
n
d
o_14
commit
|
commitdiff
|
tree
2001-11-15
lindahl
Changed the
x
86
c
p
u
c
heck to a general
cpu detec
t
i
on
.
.
.
commit
|
commitdiff
|
tree
2001-11-15
lin
d
ahl
Rem
o
v
e
d x86trunc when using double prec
.
(registers
.
.
.
commit
|
commitdiff
|
tree
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