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Merge branch 'release-4-5-patches'
2010-12-09
David
v
an der Spo
e
l
Merge
b
r
anch
'
r
e
lease-4-5-patches'
commit
|
commitdiff
|
tree
2010-12-09
D
a
vid van der Spoel
Added fatal error
f
or whe
n
p
eop
l
e
u
s
e energy files
.
.
.
commit
|
commitdiff
|
tree
2010-11-28
David
v
an der S
p
oel
Merg
e
b
r
anch 'relea
s
e-4-
5
-p
a
tches'
commit
|
commitdiff
|
tree
2010-11-28
Da
v
id van der Spoel
Fixed bugzilla 616 about fo
r
matting in
t
h
e help
t
e
x
t
.
commit
|
commitdiff
|
tree
2010-11-26
David
van der Spoel
F
i
xed SEGV bug in g_sham
.
commit
|
commitdiff
|
tree
2010-11-18
David va
n
der
Spo
e
l
Made printing in chec
k
_mul
t
i_init conditi
o
n
a
l
,
d
epending
.
.
.
commit
|
commitdiff
|
tree
2010-11-05
David va
n
der
Spoel
F
ixed compilat
i
on issue
.
commit
|
commitdiff
|
tree
2010-11-05
Da
v
id van der Sp
o
el
Fixed com
p
ilatio
n
iss
u
e
.
commit
|
commitdiff
|
tree
2010-11-05
David van der Spoel
A
d
d
ed flag to gmx_stats
_
ge
t
_point
commit
|
commitdiff
|
tree
2010-11-02
Dav
i
d van der Spoel
Fixed bug 608 by throwing a fatal error in grompp
.
commit
|
commitdiff
|
tree
2010-10-28
D
avid van der Spoel
Mer
g
e branch 'release-4-5-patches' of git
.
gr
o
ma
c
s
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-10-28
David van der Spoel
Fixe
d
bug
604 as requested
.
commit
|
commitdiff
|
tree
2010-10-08
David van der Sp
o
el
Me
r
ge
bra
n
ch 'release-4-5
-
pat
c
h
e
s' o
f
git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-10-07
David van der Spoel
F
i
x
e
d compilat
i
on issues with C99 compa
t
ibility
.
commit
|
commitdiff
|
tree
2010-10-07
D
avid van de
r
Spoel
Fixes an
d
small
a
ddition
s
to g_w
h
a
m, due to
J
och
e
n
.
.
.
commit
|
commitdiff
|
tree
2010-09-28
D
avid van
der Spo
e
l
Re-adde
d
g_kinetic
s
to sr
c
/
t
ools/Makef
i
le
.
am
commit
|
commitdiff
|
tree
2010-09-25
David van der Spoel
Merg
e
b
r
anch 'releas
e
-4-5
-
patch
e
s'
commit
|
commitdiff
|
tree
2010-09-25
Da
v
id va
n
d
e
r
Spoel
Add
e
d sof
t
w
are-related quote
commit
|
commitdiff
|
tree
2010-09-24
David van der Spoel
Upd
a
ted to reflec
t
bu
g
55
7
.
commit
|
commitdiff
|
tree
2010-09-20
David van
d
er Spoel
M
e
rg
e
b
ranch
'
rel
e
a
s
e
-4-5-patches' of
gi
t
@git
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
David v
a
n
d
er Spoe
l
Merge br
a
nch 'm
a
ster' of
g
it@git
.
g
r
o
mac
s
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2010-09-20
David van de
r
Spoe
l
Merge branch 'release-4-5-patc
h
es
'
commit
|
commitdiff
|
tree
2010-09-20
D
a
v
id van der Spo
e
l
Fixed
b
u
g h
t
tp://bugzilla
.
g
r
o
macs
.
org
/
show_bug
.
cgi
.
.
.
commit
|
commitdiff
|
tree
2010-09-17
David v
a
n der Spoel
Remove
d
gmx_membed from cma
k
e fil
e
s
as well
.
commit
|
commitdiff
|
tree
2010-09-16
David van der Spoel
Merge branch
'relea
s
e-4-5-patches'
commit
|
commitdiff
|
tree
2010-09-16
Davi
d
van
d
er Spoel
Correcte
d
name of one of the developers li
s
ted
i
n
h
eader
.
commit
|
commitdiff
|
tree
2010-09-14
D
a
vi
d
van
der Spoel
Merg
e
branch
'
r
e
lease-4-5-p
a
tche
s
'
commit
|
commitdiff
|
tree
2010-09-14
David v
a
n der S
p
oel
Fixe
d
bug 553
b
y
checking w
h
ether an atom
name is
l
onger
.
.
.
commit
|
commitdiff
|
tree
2010-09-12
David van der
Sp
o
e
l
Fixe
d
demo to work with new pdb2gmx tha
t
requires two
.
.
.
commit
|
commitdiff
|
tree
2010-08-30
Davi
d
van der Spoe
l
Dis
a
ble
d
c
ompilation of
g
_membed for the time
b
eing
.
commit
|
commitdiff
|
tree
2010-08-30
David va
n
der
S
p
oe
l
Mer
g
e
b
r
a
nch 'release-
4
-5-patch
e
s'
commit
|
commitdiff
|
tree
2010-08-30
David van der Sp
o
el
Added one quote
.
commit
|
commitdiff
|
tree
2010-08-27
D
avid van der Spoel
Disabled building
templat
e
because it does not compil
e
!
commit
|
commitdiff
|
tree
2010-08-25
Da
v
i
d van der Spoel
F
ixed compi
l
ation
of t
h
ese resolved conf
l
icts
as well
.
.
.
commit
|
commitdiff
|
tree
2010-08-25
David v
a
n der Spoel
fixed
c
onflicts
.
commit
|
commitdiff
|
tree
2010-08-25
David van der Spoel
Merg
e
b
ranch 'release-4-5
-
p
atches'
commit
|
commitdiff
|
tree
2010-08-25
Da
v
id v
a
n
der Sp
o
el
M
a
d
e genres
t
r -const
r
to produce constraints
o
f type
.
.
.
commit
|
commitdiff
|
tree
2010-08-22
David
v
an der Spo
e
l
Merge bra
n
ch '
r
elease-4-5-patches
'
commit
|
commitdiff
|
tree
2010-08-22
D
a
vid van der Spoel
Fixed bug 417
.
commit
|
commitdiff
|
tree
2010-08-19
D
a
vid van
d
er Spoel
Fixes m
o
re misery i
n
function ski
p
s
t
r,
w
here
p
ointe
r
s
.
.
.
commit
|
commitdiff
|
tree
2010-08-19
Dav
i
d van
d
e
r
Sp
o
el
Added
t
wo
m
iss
i
n
g inclu
d
e f
i
l
e
s
.
F
i
xed
h
orrible coding
.
.
.
commit
|
commitdiff
|
tree
2010-08-16
David van der
Spoel
Ad
d
e
d
header file t
o
physics
.
c
commit
|
commitdiff
|
tree
2010-08-16
Davi
d
van der
Spoel
A
d
d
e
d routines
t
o
p
h
ysics
.
c for convertin
g
a string
.
.
.
commit
|
commitdiff
|
tree
2010-08-16
David van der Spoel
Adde
d
a file physics
.
c w
i
th routi
n
es that co
n
vert values
.
.
.
commit
|
commitdiff
|
tree
2010-08-11
David van
d
er Spoel
Added cons
t
in header for
the split function a
s
well
.
commit
|
commitdiff
|
tree
2010-08-11
David v
a
n der Spoe
l
Made
str
a
r
gu
m
ent
to fu
n
ction
s
plit to
b
e of type
const
.
.
.
commit
|
commitdiff
|
tree
2010-08-04
David
v
a
n
der Spoel
Merge branch 'release-4
-
5-patche
s
'
commit
|
commitdiff
|
tree
2010-08-04
David van der Spoel
Fixe
d
reuse of variable a
s
t
e
m
p va
r
iable
be
f
or
e
printing
.
.
.
commit
|
commitdiff
|
tree
2010-08-03
David
van
d
e
r Spoel
M
e
r
ge
b
r
anch 're
l
ease-4-5-p
a
t
c
h
es'
commit
|
commitdiff
|
tree
2010-08-03
David van der Spoel
F
ixed b
u
g
487 according to p
r
ov
i
ded pa
t
ch
.
commit
|
commitdiff
|
tree
2010-08-03
David van de
r
Spoel
Merge branch 'rele
a
s
e-4-5-patc
h
es'
commit
|
commitdiff
|
tree
2010-08-03
D
a
vid van
der
S
poel
Fi
x
ed docu
m
entation tex
t
ac
c
ording to bugzill
a
486
commit
|
commitdiff
|
tree
2010-08-01
Da
v
id van de
r
S
p
oel
Merge branch 'rele
a
se-4-5-patches' of git
.
gro
m
acs
.
o
r
g
.
.
.
commit
|
commitdiff
|
tree
2010-08-01
David va
n
der Spoel
M
oved pdb2top
.
h
from src/ker
n
el to i
n
c
lud
e
to all
o
w
.
.
.
commit
|
commitdiff
|
tree
2010-07-31
D
a
vid van
d
er Spoel
Rename
d
typename
t
o
my_ty
p
e
nam
e
in
i
ndex
.
c since
typename
.
.
.
commit
|
commitdiff
|
tree
2010-07-15
David van der Spoel
Fi
x
ed c
o
mpilation i
s
sue corresp
o
nding to bu
g
468
commit
|
commitdiff
|
tree
2010-07-14
Da
v
id van d
e
r Sp
o
el
Fixed bug
4
67 realt
i
ng to pdb2gmx
output of the water
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
Dav
i
d van der S
p
oel
Add
e
d citation for
s
catterin
g
factors
.
Used in g
_
rdf
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
David van der Spoel
A
dde
d
more atoms
t
o the
scattering factor
data fi
l
e
.
commit
|
commitdiff
|
tree
2010-07-14
D
a
v
i
d
van der Sp
o
e
l
Fixed bug 462
.
p
db
2
gmx s
h
o
u
ld now produc
e
t
h
e correct
.
.
.
commit
|
commitdiff
|
tree
2010-07-13
Davi
d
van
d
er Spoel
Fixed bug 466 b
y
comm
e
nting out the o
f
fending li
n
es
.
.
.
commit
|
commitdiff
|
tree
2010-07-12
Davi
d
van der Spoel
Merge branch
'master' of git@gi
t
.
gromacs
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2010-07-12
David va
n
der Spo
e
l
Added initializ
a
tion of pbc struct in
ge
n
born
.
c
.
commit
|
commitdiff
|
tree
2010-07-09
Davi
d
van der
S
poel
Added
i
nitialization of pb
c
s
t
ructure bef
o
re calc_g
b
_
for
c
e
s
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
David van der Spoel
Merge bra
n
c
h 'master' of git
.
gr
o
macs
.
o
r
g
:
gromacs
commit
|
commitdiff
|
tree
2010-07-08
David van der Sp
o
el
Added bondedtypes section to rtp
f
ile
s
.
It
m
ight be
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
David van der Spoel
Remo
v
ed possib
l
e SEGVs
i
n rmpbc in case ePBC = No
.
commit
|
commitdiff
|
tree
2010-07-08
David van d
e
r Spoe
l
Merge branch 'm
a
s
t
er'
o
f git
.
gromacs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2010-07-07
David van
der Spoel
Me
r
g
e
b
r
anch 'master
'
of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-07
D
a
vid van der Spoel
F
ixed miser
a
ble bug in commrec
.
h where an
int array
.
.
.
commit
|
commitdiff
|
tree
2010-07-06
Dav
i
d van der Spoel
Fi
x
ed
b
ug in gmx_sumf_comm w
h
er
e
a double array was
.
.
.
commit
|
commitdiff
|
tree
2010-07-05
David van der Spoel
Merge branch
'
m
a
ster' of git
.
g
r
om
a
cs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-05
D
a
v
i
d va
n
der Spoel
Me
r
ge branch 'master' o
f
gi
t
.
gromacs
.
org
:
gr
o
macs
commit
|
commitdiff
|
tree
2010-07-05
D
avid van der
S
p
oel
Added sf
a
cto
r
.
d
at to t
h
e insta
l
lation
t
argets in share
.
.
.
commit
|
commitdiff
|
tree
2010-07-03
Dav
i
d van der Spoel
Fixed include
s
tatement
s
such that d
o
uble precision
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
Dav
i
d van der Spoel
M
e
rge
b
ranch
'
m
aster
'
of
git
.
gromacs
.
o
rg:
g
roma
c
s
commit
|
commitdiff
|
tree
2010-07-02
Davi
d
van der Spoel
Made r
e
moving p
b
c non-stat
i
c
.
This a
f
fects many analysis
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
D
a
vid van
der S
p
oel
Me
r
g
e bra
n
ch 'maste
r
'
of g
i
t
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-02
David van der Spoel
F
ixed bug
http:/
/
bugzilla
.
gromacs
.
org/s
h
ow_bug
.
cgi
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
Da
v
id van der S
p
o
e
l
F
ixed htt
p
://bugzilla
.
gromacs
.
org/
s
how_bug
.
cgi?id
=
4
5
7
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
David
v
an der Spoe
l
Merge bra
n
ch 'master'
of git
.
gromacs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-06-30
David van
der S
p
o
e
l
Fixed bug i
n
b-fact
o
rs
output by g_confrms
.
They
w
ere
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David van der Spoe
l
Added missing ar
g
u
m
ent step to trotter_update
.
H
ow
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
Dav
i
d
v
an
d
e
r
S
po
e
l
Merge branch
'
m
a
ster
'
of g
i
t
.
gromacs
.
o
rg:gro
m
ac
s
commit
|
commitdiff
|
tree
2010-06-27
David van
der Spoel
U
p
dated
CMakeLists
.
txt
i
n
ngmx dir
e
ctory to excl
u
de
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
Da
v
id van der Spoel
Fixed many issues regardin
g
to
compilat
i
on with C+
.
.
.
commit
|
commitdiff
|
tree
2010-06-18
Da
v
i
d v
a
n
d
er Spoe
l
F
i
xed
Make
f
il
e
.
am leading to wa
r
nings
.
commit
|
commitdiff
|
tree
2010-06-14
David van der Spoel
Fi
x
ed make_e
d
i
.
c
commit
|
commitdiff
|
tree
2010-06-14
D
a
v
id
van der Spoel
Merge
b
ranch 'mas
t
e
r' of
g
it
.
g
r
o
macs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-14
David v
a
n der
S
p
oel
Added more fi
x
es in com
m
en
t
texts,
g
ene
r
ously provided
.
.
.
commit
|
commitdiff
|
tree
2010-06-12
Da
v
id van der Spoe
l
Fixed
a lot
o
f s
p
e
lling errors
in comments a
n
d
d
ocu
m
entation
.
.
.
commit
|
commitdiff
|
tree
2010-06-11
D
avid van der
S
poe
l
Merge branch
'
ma
s
ter' of
g
it
.
gro
m
acs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-11
Dav
i
d van der Spoe
l
F
ix
e
d force field files for
ATP
in ord
e
r to clear bug
commit
|
commitdiff
|
tree
2010-06-10
David va
n
de
r
S
poel
Me
r
ge
bran
c
h '
m
aster' of git
.
grom
a
cs
.
org:
g
r
omacs
commit
|
commitdiff
|
tree
2010-06-10
David van der Sp
o
el
M
a
de legend more or less work in g
_
chi
.
Do
n
't
k
n
o
w
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
Dav
i
d van de
r
S
p
o
e
l
Fixed
SE
G
V in g_chi as describe
d
in
bug 430
.
commit
|
commitdiff
|
tree
2010-06-10
Dav
i
d
v
a
n
der Spoel
Added option -nopbc to g_
r
ms
d
ist in order to fix
commit
|
commitdiff
|
tree
2010-06-10
David
van de
r
Spoel
Peda
n
tic change in the check whethe
r
a filenam
e
is
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David va
n
der Sp
o
el
Rename
d
some pro
g
r
ams
t
o fo
l
low the g
_
doctr
i
ne: l
u
ck
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
D
avi
d
van
der Spoel
C
leaned
up and
renamed fi
l
es in n
g
mx directory to b
e
tter
.
.
.
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