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Merge branch 'release-4-5-patches' into orderparm
2011-01-30
David van der Sp
o
el
Merge branch '
r
elease-4-5-
p
atches' into orderparm
commit
|
commitdiff
|
tree
2011-01-29
David v
a
n der
Spoel
Merge branch
'rel
e
ase-4-5-patches' of git@git
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2011-01-29
David
van
d
er Sp
o
e
l
Added code i
n
g_
n
me
i
g
t
o compute the q
u
antum correction
s
.
.
.
commit
|
commitdiff
|
tree
2011-01-26
D
avid van
d
e
r
Spoel
Me
r
ge branch 'release-4-5-patche
s
'
o
f
git
@
gi
t
.
gromac
s
.
.
.
commit
|
commitdiff
|
tree
2010-12-26
Dav
i
d van der Spo
e
l
Mer
g
e branch 'release-4-5-patches' of git@git
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2010-12-25
David van der Sp
o
el
Added
w
arning in g_dipoles
commit
|
commitdiff
|
tree
2010-12-09
David van
der S
p
oel
Added
f
a
t
al
e
rr
o
r
f
or when people
u
s
e energy files
.
.
.
commit
|
commitdiff
|
tree
2010-11-26
D
avid van der
Spoel
Fix
e
d
SEGV bug
i
n g_sham
.
commit
|
commitdiff
|
tree
2010-11-02
David van der
Spoel
Fixed bug
6
08 by throwing
a
fatal error
i
n grompp
.
commit
|
commitdiff
|
tree
2010-10-07
Dav
i
d van der Spoel
Fixed compilat
i
on issues
w
ith C99 compatibility
.
commit
|
commitdiff
|
tree
2010-10-07
David van der
Spoel
Fi
x
es and
s
mall addition
s
to g_wham, due to Jochen
.
.
.
commit
|
commitdiff
|
tree
2010-09-25
Dav
i
d
van
d
er Spo
e
l
Added software-rel
a
ted
q
uote
commit
|
commitdiff
|
tree
2010-09-20
D
avid van der Spoe
l
Merge b
r
a
nch 're
l
ease-4-5-patche
s
'
o
f
git@git
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
David van
d
er Spoel
F
i
xed bug http://bu
g
z
illa
.
gromacs
.
org/show_
b
u
g
.
cgi
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
David van
d
er S
p
oel
Fixed
bug 467
realting to pdb2gmx output of the water
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
David
van
d
e
r
Spoel
A
d
ded citation for scattering factors
.
Used in
g_rdf
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
David va
n
der
Spoel
A
d
d
e
d m
o
re atoms to
the
sca
t
tering factor data file
.
commit
|
commitdiff
|
tree
2010-07-12
Da
v
id
v
an der Sp
o
el
Merg
e
branch 'ma
s
ter' of
g
i
t
@git
.
g
romacs
.
org
:
gromacs
commit
|
commitdiff
|
tree
2010-07-12
Dav
i
d va
n
der
Spoel
Added initiali
z
ation of
p
bc s
t
ruct in genborn
.
c
.
commit
|
commitdiff
|
tree
2010-07-09
David va
n
der Sp
o
e
l
Add
e
d
in
i
tialization
o
f pbc structu
r
e before calc_gb_
f
orces
.
.
.
commit
|
commitdiff
|
tree
2010-07-07
David
v
an der S
p
oel
Fixed miser
a
ble bug in commrec
.
h
whe
r
e an int a
r
ray
.
.
.
commit
|
commitdiff
|
tree
2010-07-06
David van
der S
p
oel
Fixe
d
bug in gm
x
_sumf_co
m
m where a double array was
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van de
r
Spoel
Increa
s
ed b
u
f
fer size f
o
r reading
i
n a wh
o
l
e
file at
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David van der
S
poel
Added multi re
g
ressi
o
n
analysis to g_
a
n
a
lyze
.
See in
f
o
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
Dav
i
d
van der S
p
oel
F
ix
e
d compi
l
ation
issue in geminate
.
c
due to n
o
n
-
defined
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
D
avid v
a
n der Spoel
Merge
b
ran
c
h 'master' of git@git
.
gromacs
.
o
r
g:gromac
s
commit
|
commitdiff
|
tree
2010-05-02
Dav
i
d va
n
der Spo
e
l
Merge bra
n
ch '
m
aste
r
'
o
f
g
it@git
.
groma
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-04-12
David van der
Spoel
Merg
e
b
ranch 'master' of git@g
i
t
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-04-12
Da
v
id van der S
p
oel
C
hange
d
the output o
f
to
p
olo
g
y files to include
t
he
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
David va
n
der Spoel
Mer
g
e
branch 'master' of git@git
.
g
r
omacs
.
org
:
gr
o
macs
commit
|
commitdiff
|
tree
2010-04-06
David van der Spoel
Add
e
d
s
tatement to set
r
tp to NULL
.
commit
|
commitdiff
|
tree
2010-04-06
David van d
e
r
Spoel
Rever
t
"Added argument r
t
pna
m
e to t_atoms_se
t
_re
s
in
f
o
.
.
.
commit
|
commitdiff
|
tree
2010-03-10
David v
a
n der Spoe
l
Merge branch 'master' of
g
it@
g
it
.
gro
m
ac
s
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2010-03-10
David van der
S
poel
A
dded routine
add_t
_
at
o
ms to increase the le
n
g
t
h of
.
.
.
commit
|
commitdiff
|
tree
2010-02-15
David
v
an der S
p
oel
Up
d
ated
commit
|
commitdiff
|
tree
2010-02-09
David van
d
er Spoel
Merge branch 'master' of git@git
.
gromacs
.
org
:
gromacs
commit
|
commitdiff
|
tree
2010-02-09
David van d
e
r
Spoel
Added an
e
mpty line to shar
e
/html/Makefile
.
am to fo
o
l
.
.
.
commit
|
commitdiff
|
tree
2010-02-06
Dav
i
d van der Sp
o
el
Fix
e
d
h
tm
l
dir s
t
u
f
f
.
commit
|
commitdiff
|
tree
2010-02-03
D
avid van der Spoel
R
emoved FF
.
da
t
f
rom share/top/Makefi
l
e
.
am
commit
|
commitdiff
|
tree
2010-01-31
David van d
e
r Spoel
Merge branch 'ma
s
ter' of git@gi
t
.
g
roma
c
s
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-01-31
David van der S
p
oel
Added f
i
le type
.
cub
f
or Gaussian cube files
.
commit
|
commitdiff
|
tree
2010-01-28
David van d
e
r Spoel
Me
r
g
e br
a
nch 'maste
r
' of git@git
.
gromacs
.
org:
g
romacs
commit
|
commitdiff
|
tree
2010-01-28
Dav
i
d van de
r
Sp
o
el
Added -
n
co
n
str option to g
_
en
e
rgy in order to
g
et correct
.
.
.
commit
|
commitdiff
|
tree
2010-01-28
David van
der Spoel
Re
n
amed function in
c
all to low_gmxlibfn
commit
|
commitdiff
|
tree
2010-01-23
Dav
i
d van de
r
Spoel
Added a quo
t
e
.
commit
|
commitdiff
|
tree
2010-01-22
David van der Spoel
Merge b
r
anch 'master' of git@
g
it
.
grom
a
cs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-22
David v
a
n der Sp
o
el
Added missing
i
n
it
i
a
t
i
o
n
statements in atomp
r
op foll
o
win
g
.
.
.
commit
|
commitdiff
|
tree
2010-01-22
David van der Spoel
M
erge bra
n
ch 'master' of
git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-22
David v
a
n der Spoel
Fixed ato
m
prop suc
h
t
ha
t
it (again) on
l
y r
e
ads the
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
Davi
d
van
de
r
Spo
e
l
Fixed comment for g_energy -h as wel
l
.
commit
|
commitdiff
|
tree
2010-01-21
David van der Spoel
Fixed errone
o
u
s
implementation of calculation of Cp
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David van der S
p
oel
M
a
de pr
o
gram
s
less verbose a
b
out atomprop
s
and about
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
Da
v
id van
d
e
r Spoel
Fixed help
o
u
tput
in
g
_
energy such that the fluctuat
i
on
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
Da
v
i
d
van de
r
Spo
e
l
Mer
g
e branch 'master
'
o
f git@g
i
t
.
g
romacs
.
or
g
:
g
r
omacs
commit
|
commitdiff
|
tree
2010-01-21
David van
der Spoel
Add
e
d proper fl
u
ctuation output
t
o g_e
n
ergy
.
Now
we
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David van der Spo
e
l
M
e
rge bran
c
h 'm
a
ster' of git@git
.
gromacs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-01-19
David van der Sp
o
e
l
Merge branch 'ma
s
ter'
o
f git@git
.
g
romacs
.
org:gro
m
a
cs
commit
|
commitdiff
|
tree
2009-12-21
David van
d
e
r
Sp
o
el
M
erge branch 'master
'
of
g
it@git
.
gromac
s
.
or
g
:gro
m
acs
commit
|
commitdiff
|
tree
2009-12-14
D
a
vid van der Spoel
Merge branch 'master'
o
f gi
t
@git
.
gro
m
acs
.
org
:
gromacs
commit
|
commitdiff
|
tree
2009-12-01
David van
d
er Spoel
Merge branch 'm
a
ster' of git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-12-01
David van
d
er Sp
o
el
Mer
g
e branch '
m
aster
'
of gi
t
@gi
t
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-11-30
David van
d
er Spoel
Merge branch 'master' of g
i
t@g
i
t
.
gromacs
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2009-11-15
David van d
e
r Spoel
Merge
b
r
a
nch 'master'
o
f
git@git
.
gromac
s
.
org:gromacs
commit
|
commitdiff
|
tree
2009-11-10
David van
d
er Sp
o
el
Merge branch 'm
a
st
e
r' of
gi
t
@g
i
t
.
gromacs
.
o
r
g:gr
o
mac
s
commit
|
commitdiff
|
tree
2009-10-25
Davi
d
van der Spoe
l
Merg
e
bra
n
ch 'master' of git@g
i
t
.
groma
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2009-10-16
D
a
vid van
der Spoe
l
Merge branch 'maste
r
' of gi
t
@git
.
gromacs
.
o
r
g:
g
romacs
commit
|
commitdiff
|
tree
2009-09-17
Davi
d
van de
r
S
po
e
l
Mer
g
e
branch
'
ma
s
ter
'
o
f
git@
g
it
.
gromacs
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2009-09-14
David v
a
n der S
p
oel
M
e
r
g
e branch 'master' of
git@gi
t
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-09-02
David van der
Spoel
M
erge b
r
a
n
ch 'maste
r
' o
f
g
i
t@
g
it
.
gromacs
.
org:g
r
o
mac
s
commit
|
commitdiff
|
tree
2009-09-02
David
v
an der Spoel
Merge branch 'master' of git@git
.
grom
a
cs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-08-31
David
van der
Spo
e
l
M
erge
branch '
m
a
s
ter
'
o
f
git@git
.
gromacs
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2009-08-27
David
v
an der Spo
e
l
Merge
br
a
nch 'mas
t
er' of
git
@
git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-08-27
David van der S
p
o
el
Added fatal e
r
ro
r
commit
|
commitdiff
|
tree
2009-08-27
Davi
d
van der Spoel
Made output spacier
commit
|
commitdiff
|
tree
2009-08-11
Dav
i
d van de
r
Spoel
Merge branch 'master'
of git@git
.
grom
a
cs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-08-11
Dav
i
d va
n
der
S
poel
Fi
x
ed
a
couple of things
r
elated to
new
r
esi
d
ue nu
m
bering
.
commit
|
commitdiff
|
tree
2009-08-04
David van de
r
S
poel
Fixed i j bbug
.
commit
|
commitdiff
|
tree
2009-08-04
Dav
i
d van der Spo
e
l
Added extra
output
commit
|
commitdiff
|
tree
2009-08-04
David van
d
er
Spoel
Merg
e
branc
h
'ma
s
ter'
of git@g
i
t
.
gr
o
macs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-08-04
David van der Spoel
Fixe
d
bugs
commit
|
commitdiff
|
tree
2009-07-31
D
a
vid va
n
der
S
p
oel
Added commen
t
s and citation
commit
|
commitdiff
|
tree
2009-07-31
David va
n
der Spo
e
l
Re-a
d
ded ehol
e
: now in wor
k
ing shape
commit
|
commitdiff
|
tree