repo.or.cz
/
gromacs.git
/
search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
log
|
graphiclog1
|
graphiclog2
|
commit
|
commitdiff
|
tree
|
refs
|
edit
|
fork
first
·
prev
·
next
Added a new analysis program header instead of the one generated in src/tools by...
2004-01-26
lind
a
hl
Adde
d
a new an
a
lysis progr
a
m header
i
ns
t
e
a
d of the
.
.
.
commit
|
commitdiff
|
tree
2004-01-26
lindahl
R
e
d
hat
n
ow uses rpmbu
i
ld instead of
rpm
t
o build pack
a
ges
.
commit
|
commitdiff
|
tree
2004-01-26
lindahl
Typo i
n
v
ersion numbe
r
;
should be 3
.
2
in
s
tead of 3
.
.
.
commit
|
commitdiff
|
tree
2004-01-26
lindahl
R
e
moved the head
e
r creat
e
d
b
y
t
h
e sc
r
ipt
.
There is
.
.
.
commit
|
commitdiff
|
tree
2004-01-26
li
n
d
a
h
l
R
e
moved manpage
f
or
obsol
e
te pr
o
gram (part of mdrun
.
.
.
commit
|
commitdiff
|
tree
2004-01-26
lindahl
Ad
d
ed
the analysis library to the r
p
m package
d
escripti
o
n
s
commit
|
commitdiff
|
tree
2004-01-25
lindahl
Chan
g
ed index
.
html to
o
nline
.
h
t
ml to
a
v
o
i
d upda
t
i
n
g
.
.
.
commit
|
commitdiff
|
tree
2004-01-25
lindahl
Added switch description, and l-bf
g
s
commit
|
commitdiff
|
tree
2004-01-25
linda
h
l
Updated doc
u
menta
t
io
n
s
tuff
f
or
r
elease 3
.
2
commit
|
commitdiff
|
tree
2004-01-25
lindahl
Updated
h
tml manu
a
l pag
e
s
for 3
.
2
commit
|
commitdiff
|
tree
2004-01-25
lind
a
h
l
Updated program li
s
t
commit
|
commitdiff
|
tree
2004-01-25
lindah
l
Moved the real code of analysis programs to gm
x
_
* an
d
.
.
.
commit
|
commitdiff
|
tree
2004-01-25
lindahl
Removing scripts, introducing
wrappe
r
bin
a
ries instead
.
commit
|
commitdiff
|
tree
2004-01-25
lin
d
ahl
Removed script
s
to introduce wrapper bi
n
arie
s
commit
|
commitdiff
|
tree
2004-01-25
li
n
dahl
Removing scr
i
pts to in
t
roduce
w
r
a
ppe
r
binaries
i
n
stead
.
commit
|
commitdiff
|
tree
2004-01-25
lindahl
Removi
n
g scripts and intro
d
ucing wrapper binari
e
s inst
e
a
d
.
commit
|
commitdiff
|
tree
2004-01-25
lin
d
ahl
Worked around the Intel
c
ompiler be
i
ng ide
n
t
i
fied as
.
.
.
commit
|
commitdiff
|
tree
2004-01-25
lin
d
a
h
l
Removed
inlining of function
s
tha
t
refer
o
ther
func
t
ions
.
.
.
commit
|
commitdiff
|
tree
2004-01-25
l
indahl
Remov
e
d inlining of random functions
.
The Intel
compiler
.
.
.
commit
|
commitdiff
|
tree
2004-01-25
lindahl
A
dded
c
on
d
itional
i
n
c
lusion o
f
co
n
fig
.
h
commit
|
commitdiff
|
tree
2004-01-25
li
n
d
ahl
Cha
n
ged C++ commen
t
s
t
o C-style
commit
|
commitdiff
|
tree
2004-01-25
lindahl
F
i
xed problem
on AIX - even the
i
nne
r
loop
b
uildin
g
.
.
.
commit
|
commitdiff
|
tree
2004-01-25
lindahl
Fixe
d
co
m
pil
e
r warning due to
const char
a
rgument poi
n
t
er
commit
|
commitdiff
|
tree
2004-01-25
lindahl
Add
e
d che
c
k to make sure
shift/switch is not used wit
h
.
.
.
commit
|
commitdiff
|
tree
2004-01-25
li
n
dahl
Fixe
d
possible division by
z
ero when debugging
Buckin
g
h
am
.
.
.
commit
|
commitdiff
|
tree
2004-01-25
lindah
l
Removed David's e
x
t
r
a inclusion of conf
i
g
.
h
commit
|
commitdiff
|
tree
2004-01-25
lindahl
Fixed the
p
roblem with Bu
c
kingha
m
tables
.
For som
e
.
.
.
commit
|
commitdiff
|
tree
2004-01-23
lindahl
Fi
x
ed in
c
lusion of c
o
nfig
.
h
commit
|
commitdiff
|
tree
2004-01-23
lindahl
Fixed the config
.
h inclus
i
on
commit
|
commitdiff
|
tree
2004-01-23
lindahl
Adde
d
conditional inclusion of
config
.
h to source
f
iles
commit
|
commitdiff
|
tree
2004-01-23
lindahl
Fi
x
ed c
o
nditional in
c
l
u
sion of config
.
h in sour
c
e files
commit
|
commitdiff
|
tree
2004-01-23
lindahl
A
d
ded condition
a
l i
n
clusion of config
.
h
to sourc
e
files
.
commit
|
commitdiff
|
tree
2004-01-22
linda
h
l
Upda
t
e
d
a comment, and
c
h
a
nged the ran
d
om number genera
t
or
.
.
.
commit
|
commitdiff
|
tree
2004-01-22
lind
a
hl
M
odified
the gaussian
t
able rando
m
n
umber
s
to make
.
.
.
commit
|
commitdiff
|
tree
2004-01-22
lin
d
a
hl
Added Micha
e
l
Shirts
l
ong-
r
an
g
e disper
s
ion a
n
d rep
u
l
sion
.
.
.
commit
|
commitdiff
|
tree
2004-01-20
lindahl
Updated
versi
o
n
to 3
.
2
.
0
.
commit
|
commitdiff
|
tree
2004-01-05
l
i
nd
a
h
l
Add
e
d check for l
i
bxml2 to con
f
igure
script
.
commit
|
commitdiff
|
tree
2003-12-07
li
n
dahl
Fix
e
d up the Makefile
f
or the scripts
.
Now
i
t
w
o
rks
.
.
.
commit
|
commitdiff
|
tree
2003-12-07
li
n
dahl
Fixe
d
e
rror in Makefile that
caus
e
d the
s
c
r
ipts n
o
t
.
.
.
commit
|
commitdiff
|
tree
2003-12-07
l
i
n
dahl
Had to
m
ove al
l
w
r
a
pp
e
r
scr
i
pt
s
fo
r
the
a
nalysis programs
.
.
.
commit
|
commitdiff
|
tree
2003-12-06
lindahl
Dont
r
emove ge
n
er
a
ted axp_asm
.
S si
n
c
e non-case-sensitive
.
.
.
commit
|
commitdiff
|
tree
2003-12-06
lindahl
Removed old line that
m
anually c
o
pied scr
i
pts
t
o
b
indir
.
.
.
commit
|
commitdiff
|
tree
2003-12-06
l
i
nd
a
hl
We cant require a
f
ul
l
y
w
ork
i
ng perl
i
nstallation for
.
.
.
commit
|
commitdiff
|
tree
2003-12-05
linda
h
l
Removed gmx-ana perl scrip
t
from build
co
m
mands
.
We
.
.
.
commit
|
commitdiff
|
tree
2003-12-05
lindahl
disco
.
h w
a
s
not listed as a
s
o
u
rce for d
i
s
co
commit
|
commitdiff
|
tree
2003-12-05
lindahl
Fix
e
d
more distcheck er
r
ors
commit
|
commitdiff
|
tree
2003-12-05
lindahl
F
ixed makefile problems
t
hat
c
aused
make distche
c
k
.
.
.
commit
|
commitdiff
|
tree
2003-12-05
lindahl
Fixed printf format error
commit
|
commitdiff
|
tree
2003-12-05
l
ind
a
hl
Commen
t
ed
o
ut
r
tp2xml sour
c
es sinc
e
it is not part
.
.
.
commit
|
commitdiff
|
tree
2003-11-27
lindahl
Remo
v
ed rtp2xml as a default program fo
r
3
.
2
.
0
commit
|
commitdiff
|
tree
2003-11-27
lind
a
hl
Updated dihedral
generation to read
options
f
rom rtp
.
.
.
commit
|
commitdiff
|
tree
2003-11-27
lin
d
ahl
We have a better CG in minimize
.
c
n
ow
.
commit
|
commitdiff
|
tree
2003-11-27
l
i
ndahl
Fix
e
d warnin
g
s f
o
r automa
k
e-1
.
7
commit
|
commitdiff
|
tree
2003-11-27
l
ind
a
hl
Mod
i
fied r
t
p fi
l
es t
o
specify whether 1,4 interac
t
ions
.
.
.
commit
|
commitdiff
|
tree
2003-11-27
lindahl
Add
e
d sup
p
or
t
for L-BF
G
S mini
m
ization
.
commit
|
commitdiff
|
tree
2003-11-27
lin
d
a
hl
Fixed
w
arning
s
a
b
ou
t
const
char and using uninitial
i
z
e
d
.
.
.
commit
|
commitdiff
|
tree
2003-11-27
li
n
dahl
Changed a varia
b
le to
d
ouble -
p
r
o
bably doesn
t
affect
.
.
.
commit
|
commitdiff
|
tree
2003-11-27
l
i
nda
h
l
A
d
ded
s
upp
o
rt for L
-
BF
G
S minimization
.
commit
|
commitdiff
|
tree
2003-11-27
lindahl
Fix
e
d w
a
rn
i
n
gs about const char
commit
|
commitdiff
|
tree
2003-11-27
l
i
n
dahl
F
i
xed a
c
c
uracy bug in double precision
.
commit
|
commitdiff
|
tree
2003-11-27
lindahl
Fix
e
d XDR detecti
o
n warn
i
ng
.
commit
|
commitdiff
|
tree
2003-11-27
lindahl
Upd
a
ted for
a
uto
m
ake 1
.
7
a
n
d fix
e
d XDR de
t
ection warning
commit
|
commitdiff
|
tree
2003-11-27
lindahl
Up
d
a
ted
c
onfiguration files from ftp
.
gnu
.
o
r
g
commit
|
commitdiff
|
tree
2003-11-18
lindahl
Fixed
c
ompiler warning
s
.
commit
|
commitdiff
|
tree
2003-11-18
linda
h
l
Changed to beta versioning
commit
|
commitdiff
|
tree
2002-11-09
lindahl
D
i
hedral
r
e
s
traint routi
n
es
.
commit
|
commitdiff
|
tree
2002-11-08
l
i
ndahl
A
dde
d
headers for di
h
edral r
e
s
traint routi
n
es
.
commit
|
commitdiff
|
tree
2002-11-06
lindahl
Partial commit of t
h
e
p
rojec
t
t
o
r
e
m
ov
e
all static
.
.
.
commit
|
commitdiff
|
tree
2002-11-05
lindahl
Re
m
oved depre
c
ated/un
u
sed files
.
commit
|
commitdiff
|
tree
2002-11-05
lin
d
ahl
Removed deprecated files
.
commit
|
commitdiff
|
tree
2002-11-01
li
n
dahl
Re
m
oved
by mistak
e
commit
|
commitdiff
|
tree
2002-10-31
lindahl
Removed genalg
.
h by
mi
s
t
ake
commit
|
commitdiff
|
tree
2002-10-31
lindah
l
Rem
o
ved
genalg
.
c
b
y
mis
t
a
k
e
commit
|
commitdiff
|
tree
2002-10-28
lindahl
Remov
e
d dep
r
ecated
f
iles
.
commit
|
commitdiff
|
tree
2002-10-28
li
n
dahl
Re
m
oved unused P
o
iss
i
on stuff
.
commit
|
commitdiff
|
tree
2002-10-28
lindahl
Removed deprecated files
.
commit
|
commitdiff
|
tree
2002-10-28
lindahl
Removed
d
eprec
a
ted files
.
commit
|
commitdiff
|
tree
2002-10-28
lindahl
Removed deprecated
f
iles
.
commit
|
commitdiff
|
tree
2002-10-28
lin
d
ah
l
R
e
moved deprec
a
t
ed
f
iles
.
commit
|
commitdiff
|
tree
2002-10-28
li
n
d
a
hl
Remov
e
d deprecated files
.
commit
|
commitdiff
|
tree
2002-10-28
lindah
l
R
e
m
oved deprecated
files
.
commit
|
commitdiff
|
tree
2002-10-28
l
indah
l
Removed deprecated
f
iles
.
commit
|
commitdiff
|
tree
2002-10-28
lindahl
Deprecated
f
u
nctions re
m
oved
commit
|
commitdiff
|
tree
2002-10-07
l
indahl
Change
d
the
a
ngle of
f
lexible SP
C
and SPC/E to be
e
xac
t
ly
.
.
.
commit
|
commitdiff
|
tree
2002-10-07
lindah
l
Added
d
vec - this is an
r
vec which is always double
.
.
.
commit
|
commitdiff
|
tree
2002-09-26
lindahl
Fixed a stupid b
u
g in inl3130 that
I introduced in
.
.
.
commit
|
commitdiff
|
tree
2002-09-25
linda
h
l
R
e
moved stupid asm debug
code from ewald_uti
l
.
c
commit
|
commitdiff
|
tree
2002-09-24
lindahl
R
e
moved a debug messa
g
e
f
rom ewald_ut
i
l
.
c
commit
|
commitdiff
|
tree
2002-09-20
l
i
ndahl
Removed unus
e
d optimizations in
mkinl
.
commit
|
commitdiff
|
tree
2002-09-12
li
n
d
a
hl
Fi
x
e
d
a
bug in inl113
0
that I
introduced when fixing
.
.
.
commit
|
commitdiff
|
tree
2002-09-09
lin
d
ah
l
Fi
x
ed
a
bug affec
t
ing t
h
e
e
nergy (not forces
)
f
or odd
.
.
.
commit
|
commitdiff
|
tree
2002-08-02
lind
a
hl
Updated gcc compiler
and fla
g
d
e
tection on OS X
commit
|
commitdiff
|
tree
2002-08-01
lindah
l
Impr
o
ve
d
the perform
a
nce
o
n Powerpc by tweaking
th
e
.
.
.
commit
|
commitdiff
|
tree
2002-07-02
lindahl
Mo
d
ified bo
n
d n
a
m
e
s
in ARGN
commit
|
commitdiff
|
tree
2002-06-25
l
i
ndah
l
Incr
e
a
sed the e
x
tra table
distance from 0
.
6 to
1
.
2
commit
|
commitdiff
|
tree
2002-06-25
lindah
l
I
ncreased extra ta
b
le distance from 0
.
6 to 1
.
0
.
commit
|
commitdiff
|
tree
2002-06-25
lindahl
Fixed a bu
g
in th
e
pdb-writing code
.
commit
|
commitdiff
|
tree
2002-06-13
linda
h
l
Added constraints secti
o
n
commit
|
commitdiff
|
tree
2002-06-13
lind
a
hl
Adde
d
dumm
y
2 parameters generation routine
.
commit
|
commitdiff
|
tree
2002-06-13
l
indahl
Removed
n
on-working and n
o
n-us
e
d d
u
mmy2 p
a
rame
t
er routine
.
commit
|
commitdiff
|
tree
next