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Fixed the problem with Buckingham tables. For some reason the init code
2004-01-25
lindahl
Fixed the pr
o
bl
e
m with Buckin
g
ham
t
ables
.
For some
.
.
.
commit
|
commitdiff
|
tree
2004-01-23
lindahl
F
ixed i
n
clusion of config
.
h
commit
|
commitdiff
|
tree
2004-01-23
l
i
ndahl
Fixed the confi
g
.
h inclu
s
i
o
n
commit
|
commitdiff
|
tree
2004-01-23
lindahl
Ad
d
ed
c
ondi
t
iona
l
in
c
lus
i
on of config
.
h to source fil
e
s
commit
|
commitdiff
|
tree
2004-01-23
l
i
ndahl
Fixed condi
t
ional inc
l
usio
n
o
f config
.
h in
s
o
urce files
commit
|
commitdiff
|
tree
2004-01-23
lindahl
Added condition
a
l in
c
lusion
of
c
onfig
.
h to sour
c
e files
.
commit
|
commitdiff
|
tree
2004-01-22
lindahl
Updated a comment, and changed t
h
e rando
m
number gener
a
tor
.
.
.
commit
|
commitdiff
|
tree
2004-01-22
lin
d
ahl
Mo
d
i
fied
t
he
g
aus
s
ian table random numbe
r
s to make
.
.
.
commit
|
commitdiff
|
tree
2004-01-22
lindahl
Added
M
ichael Shirts long
-
range dispersion and repulsio
n
.
.
.
commit
|
commitdiff
|
tree
2004-01-20
lindahl
Up
d
a
t
ed version to 3
.
2
.
0
.
commit
|
commitdiff
|
tree
2004-01-05
lindahl
Added
c
heck for libxm
l
2 to configure scri
p
t
.
commit
|
commitdiff
|
tree
2003-12-07
lindahl
Fi
x
ed
up the Makefile for the scripts
.
Now it works
.
.
.
commit
|
commitdiff
|
tree
2003-12-07
lindah
l
Fixed error
in Ma
k
efile t
h
at
cause
d
the scri
p
t
s
n
ot
.
.
.
commit
|
commitdiff
|
tree
2003-12-07
lindahl
Ha
d
to move all w
r
apper scripts fo
r
the a
n
aly
s
is programs
.
.
.
commit
|
commitdiff
|
tree
2003-12-06
lindahl
Do
n
t re
m
o
ve generated
axp_asm
.
S
s
i
nce non-case-sens
i
ti
v
e
.
.
.
commit
|
commitdiff
|
tree
2003-12-06
linda
h
l
Removed old line that manu
a
lly copied scr
i
pts to bindir
.
.
.
commit
|
commitdiff
|
tree
2003-12-06
li
n
dahl
We cant
r
eq
u
ire a fully w
o
rking perl i
n
stallation for
.
.
.
commit
|
commitdiff
|
tree
2003-12-05
lin
d
ah
l
Removed gmx-ana
p
e
r
l scrip
t
from b
u
ild comm
a
nds
.
We
.
.
.
commit
|
commitdiff
|
tree
2003-12-05
lindah
l
disco
.
h was not listed
as a source for disco
commit
|
commitdiff
|
tree
2003-12-05
lindahl
Fixed more distcheck errors
commit
|
commitdiff
|
tree
2003-12-05
lin
d
ahl
Fixed ma
k
efile
p
r
oblems that caus
e
d
make
dist
c
heck
.
.
.
commit
|
commitdiff
|
tree
2003-12-05
l
ind
a
hl
Fixed pri
n
tf forma
t
erro
r
commit
|
commitdiff
|
tree
2003-12-05
li
n
dahl
Co
m
mented out rtp2xml sour
c
e
s
s
i
nce it is not part
.
.
.
commit
|
commitdiff
|
tree
2003-11-27
l
i
ndahl
Removed rtp2xml as a
default program for 3
.
2
.
0
commit
|
commitdiff
|
tree
2003-11-27
l
i
nd
a
hl
Updated d
i
hedral ge
n
eration
t
o read options
f
rom rtp
.
.
.
commit
|
commitdiff
|
tree
2003-11-27
l
i
ndahl
W
e
have a better CG i
n
minimize
.
c now
.
commit
|
commitdiff
|
tree
2003-11-27
lindahl
Fixed wa
r
n
i
ngs for automake-1
.
7
commit
|
commitdiff
|
tree
2003-11-27
linda
h
l
M
o
d
ified rt
p
f
i
les to specify whether 1,
4
inte
r
actions
.
.
.
commit
|
commitdiff
|
tree
2003-11-27
lindahl
A
dded support for L-BFG
S
minim
i
zatio
n
.
commit
|
commitdiff
|
tree
2003-11-27
lindahl
Fixed warnings about cons
t
char
a
nd using uniniti
a
lized
.
.
.
commit
|
commitdiff
|
tree
2003-11-27
lindahl
Ch
a
n
g
ed a varia
b
le to d
o
uble -
pro
b
ably doesnt affect
.
.
.
commit
|
commitdiff
|
tree
2003-11-27
li
n
dahl
A
d
d
ed suppo
r
t for L-BFGS
m
inimizat
i
on
.
commit
|
commitdiff
|
tree
2003-11-27
lindah
l
Fixed warnings about const ch
a
r
commit
|
commitdiff
|
tree
2003-11-27
lindahl
Fixed accu
r
acy
bug in double pr
e
cision
.
commit
|
commitdiff
|
tree
2003-11-27
l
indahl
Fixed XDR d
e
t
e
ction war
n
ing
.
commit
|
commitdiff
|
tree
2003-11-27
lindahl
Updated for automake 1
.
7 and fixed
XDR detec
t
ion warning
commit
|
commitdiff
|
tree
2003-11-27
linda
h
l
U
p
dated co
n
figuration fil
e
s fro
m
ftp
.
gnu
.
or
g
commit
|
commitdiff
|
tree
2003-11-18
lindah
l
Fixed com
p
iler warnings
.
commit
|
commitdiff
|
tree
2003-11-18
lind
a
h
l
Changed to be
t
a
v
ersioning
commit
|
commitdiff
|
tree
2002-11-09
lind
a
hl
Dihedral
r
estraint rou
t
ines
.
commit
|
commitdiff
|
tree
2002-11-08
lindah
l
Added
headers for
d
ih
e
dral restra
i
nt routines
.
commit
|
commitdiff
|
tree
2002-11-06
li
n
dahl
Parti
a
l commit of the project
t
o remove all
static
.
.
.
commit
|
commitdiff
|
tree
2002-11-05
lindahl
Removed deprec
a
ted/unus
e
d files
.
commit
|
commitdiff
|
tree
2002-11-05
lindahl
Removed deprecated fil
e
s
.
commit
|
commitdiff
|
tree
2002-11-01
lindahl
Rem
o
ved by
m
i
s
t
ake
commit
|
commitdiff
|
tree
2002-10-31
lindahl
Removed gen
a
lg
.
h
b
y mistake
commit
|
commitdiff
|
tree
2002-10-31
l
i
ndahl
Removed
g
e
nalg
.
c b
y
m
istake
commit
|
commitdiff
|
tree
2002-10-28
lindahl
Removed dep
r
ecat
e
d file
s
.
commit
|
commitdiff
|
tree
2002-10-28
lindahl
Removed unused Poission stuff
.
commit
|
commitdiff
|
tree
2002-10-28
l
i
ndahl
Removed deprecated file
s
.
commit
|
commitdiff
|
tree
2002-10-28
l
indahl
Re
m
o
ved deprecated files
.
commit
|
commitdiff
|
tree
2002-10-28
lindahl
Removed deprecated files
.
commit
|
commitdiff
|
tree
2002-10-28
lindahl
Remo
v
ed deprecated
file
s
.
commit
|
commitdiff
|
tree
2002-10-28
lin
d
ahl
Removed deprecat
e
d
f
iles
.
commit
|
commitdiff
|
tree
2002-10-28
lindah
l
Rem
o
ved dep
r
ecate
d
f
iles
.
commit
|
commitdiff
|
tree
2002-10-28
li
n
dahl
Removed deprec
a
ted
f
ile
s
.
commit
|
commitdiff
|
tree
2002-10-28
linda
h
l
D
eprecated functions remov
e
d
commit
|
commitdiff
|
tree
2002-10-07
lindah
l
C
h
ang
e
d
the
a
ngle of
fle
x
ibl
e
S
P
C and SPC/E to
be exactly
.
.
.
commit
|
commitdiff
|
tree
2002-10-07
lind
a
hl
Add
e
d
dvec
-
t
his is an rvec
wh
i
ch is always double
.
.
.
commit
|
commitdiff
|
tree
2002-09-26
l
i
ndahl
Fi
x
ed
a
stupid bug in inl3130 that I introduc
e
d
in
.
.
.
commit
|
commitdiff
|
tree
2002-09-25
l
i
ndahl
Removed stup
i
d as
m
debug
c
ode fr
o
m ewald_util
.
c
commit
|
commitdiff
|
tree
2002-09-24
l
i
n
dahl
Removed a de
b
ug mess
a
g
e f
r
om ewald_util
.
c
commit
|
commitdiff
|
tree
2002-09-20
lindahl
Re
m
oved un
u
sed optimizations in mkinl
.
commit
|
commitdiff
|
tree
2002-09-12
lind
a
hl
Fix
e
d a bug in inl1130
that I introduced when
fixing
.
.
.
commit
|
commitdiff
|
tree
2002-09-09
lindahl
Fixed a
b
ug affe
c
ti
n
g
t
he energy (not fo
r
ces) for odd
.
.
.
commit
|
commitdiff
|
tree
2002-08-02
lindah
l
Updated gcc compiler and flag detection on O
S
X
commit
|
commitdiff
|
tree
2002-08-01
lindahl
Improved
t
h
e
performa
n
ce on Po
w
e
r
pc by twe
a
king the
.
.
.
commit
|
commitdiff
|
tree
2002-07-02
lindahl
Modified bond na
m
e
s in ARGN
commit
|
commitdiff
|
tree
2002-06-25
linda
h
l
Increased the e
x
tra table distance from 0
.
6 to 1
.
2
commit
|
commitdiff
|
tree
2002-06-25
lindahl
Increas
e
d extra
t
ab
l
e
d
i
stance from
0
.
6 to 1
.
0
.
commit
|
commitdiff
|
tree
2002-06-25
lindahl
Fi
x
ed a bug i
n
the pdb-writing code
.
commit
|
commitdiff
|
tree
2002-06-13
l
indahl
Added cons
t
raints section
commit
|
commitdiff
|
tree
2002-06-13
lindahl
Added
dummy2 parameters generation routine
.
commit
|
commitdiff
|
tree
2002-06-13
lindahl
Remov
e
d non-working
a
nd no
n
-used dummy2 parame
t
er routine
.
commit
|
commitdiff
|
tree
2002-06-13
lindahl
Fixed a probl
e
m
with me
t
a
l ion atomt
y
pes
.
commit
|
commitdiff
|
tree
2002-06-12
l
i
ndahl
Added met
a
l ions to OPLS
.
commit
|
commitdiff
|
tree
2002-06-12
lind
a
hl
Added dummy database fi
l
es
commit
|
commitdiff
|
tree
2002-06-12
li
n
dahl
Implemented free energy for Ryckaert-Bellemans so
w
e
.
.
.
commit
|
commitdiff
|
tree
2002-06-12
l
indahl
F
ixed
m
ass
d
istrib
u
tion bug in dummy generation
r
outines
.
commit
|
commitdiff
|
tree
2002-06-07
lindahl
Cha
n
ged atom t
y
pe ren
u
mbering to
m
e
rge types with i
d
entical
.
.
.
commit
|
commitdiff
|
tree
2002-06-07
l
i
ndahl
Fixed the path-sea
r
ch
i
ng when co
m
mand is given as a
.
.
.
commit
|
commitdiff
|
tree
2002-06-07
lindahl
Added
d
um
m
y construction types
commit
|
commitdiff
|
tree
2002-06-06
l
i
n
d
ahl
Renamed opls
:
-)
commit
|
commitdiff
|
tree
2002-06-06
lindahl
Updated OPLS
r
tp da
t
abase w
i
th reparameterized dih
e
d
r
als
.
commit
|
commitdiff
|
tree
2002-06-05
l
ind
a
hl
Modified forc
e
fi
e
ld an
d
topology parsing
for OPLS-a
a
.
commit
|
commitdiff
|
tree
2002-06-05
lindahl
Added
t
he OPLS all-atom
for
c
e field
.
T
h
is requires
.
.
.
commit
|
commitdiff
|
tree
2002-05-23
li
n
da
h
l
C
h
an
g
ed an r+
p
ermission to
r
, to
a
llo
w
r
e
ad-only
x
dr
.
.
.
commit
|
commitdiff
|
tree
2002-05-02
l
i
ndahl
Modified the termi
n
i d
a
tab
a
se
r
o
u
t
i
nes to
automatica
l
ly
.
.
.
commit
|
commitdiff
|
tree
2002-05-02
li
n
dahl
I
mplemented suppo
r
t for separa
t
e atom types f
o
r bonded
.
.
.
commit
|
commitdiff
|
tree
2002-04-23
lindahl
Ch
a
nged
the o
r
der so we first check 2-atom di
h
edral
s
.
.
.
commit
|
commitdiff
|
tree
2002-04-23
lindahl
Imple
m
en
t
ed a fi
f
t
h and si
x
column to
s
upport automatic
.
.
.
commit
|
commitdiff
|
tree
2002-04-18
lindahl
Fixed c
o
mment ab
o
ut SSE n
o
t being used on Athlon XP
.
.
.
commit
|
commitdiff
|
tree
2002-04-13
l
i
ndahl
Fi
x
ed a c
o
mpile err
o
r
in do
u
ble pre
c
ision g
m
x
_erf
.
.
.
.
commit
|
commitdiff
|
tree
2002-04-03
lindahl
Implemented in
t
el compiler support on ia
6
4
.
commit
|
commitdiff
|
tree
2002-04-02
l
indahl
Fixe
d
c
om
p
ile-time warnin
g
s and ma
d
e tools comp
i
l
e
.
.
.
commit
|
commitdiff
|
tree
2002-04-02
lindahl
C
h
anged defa
u
lt insta
l
lation locat
i
o
n on win
d
ows
commit
|
commitdiff
|
tree
2002-04-02
l
in
d
ahl
Modified f
u
til t
o
suppor
t
windows
a
nd cygwin
.
commit
|
commitdiff
|
tree
2002-04-02
l
indah
l
Fix
e
d compiler warning
s
and a
l
i
nker error msg in gmx_sy
s
t
em
.
.
.
commit
|
commitdiff
|
tree
2002-04-01
lindahl
Removed an u
n
used sta
t
emen
t
(
d
r
.
ndr=0) that
c
aused
.
.
.
commit
|
commitdiff
|
tree
2002-04-01
lindahl
R
e
moved an dubious st
a
teme
n
t; dt was calculates a
s
.
.
.
commit
|
commitdiff
|
tree
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