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Merge "Added support for dssp2.X with the -ver option" into release-4-6
2012-04-16
D
a
vid
v
a
n der S
p
oel
M
erg
e
"Ad
d
ed support for
d
ssp2
.
X with the -ver
opt
i
on
.
.
.
commit
|
commitdiff
|
tree
2012-04-16
D
avid van der
Spoel
Merge
"
Expande
d
the help t
e
xt
regarding the -r2 and
.
.
.
commit
|
commitdiff
|
tree
2012-04-03
Roland Schulz
Merge "Fixe
s
p
r
o
b
l
ems
w
ith
g
_msd and g_energ
y
" into
.
.
.
commit
|
commitdiff
|
tree
2012-04-02
David van
der Spo
e
l
Merge "Improved p
d
b2gmx error
messag
e
" into re
l
ease
.
.
.
commit
|
commitdiff
|
tree
2012-03-28
Christoph Junghans
Merge "Re
s
olvin
g
clang analyzer warnin
g
s in analysis
.
.
.
commit
|
commitdiff
|
tree
2012-03-18
Christ
o
p
h
Junghan
s
Merge "
W
arnings again
s
t equilibrating with P-R P-coupling
.
.
.
commit
|
commitdiff
|
tree
2012-03-18
David van der Spoel
Merge "Fix typo
i
n
Clang
CFlags" into
release-4-5-patches
commit
|
commitdiff
|
tree
2012-03-18
Davi
d
van d
e
r Sp
o
el
Merge "
M
erge rele
a
se-4
-
5-
p
atches into releas
e
-4-6"
.
.
.
commit
|
commitdiff
|
tree
2012-03-15
Christoph Junghans
Mer
g
e
"Clarified
wo
r
ding
of documentation"
i
nto relea
s
e
.
.
.
commit
|
commitdiff
|
tree
2012-03-13
R
o
land
Schulz
Merg
e
"mdrun
-
npme
w
ithout PME or
w
ith PD now gener
a
tes
.
.
.
commit
|
commitdiff
|
tree
2012-03-13
C
hristo
p
h Ju
n
ghans
M
erge "Vibration spectra from
veloc
i
ty
ACF or No
r
mal
.
.
.
commit
|
commitdiff
|
tree
2012-03-12
Chr
i
stoph
Jung
h
ans
M
er
g
e "More e
d
it
o
rial
fixes to to
o
l documentation"
.
.
.
commit
|
commitdiff
|
tree
2012-03-12
Te
e
mu Murtola
Me
r
ge "Mad
e
d
e
scripti
o
n
str
i
ng for
g
_select -se
l
e
c
t
.
.
.
commit
|
commitdiff
|
tree
2012-03-09
Roland Schulz
M
erge "
I
m
p
r
ove FindFF
T
W
"
into rele
a
s
e-4-6
commit
|
commitdiff
|
tree
2012-03-09
David van der Spoel
Merge "Im
p
roved
c
r
y
ptic
error mes
s
age" into release
.
.
.
commit
|
commitdiff
|
tree
2012-03-09
Carsten Kutzner
Merge "Imp
r
oved warning n
o
te with
D
D and p
e
r
io
d
ic m
o
lecules
.
.
.
commit
|
commitdiff
|
tree
2012-03-08
David van der Spoel
Merge
"
Mini
m
al su
p
p
o
rt for Clang" into
rel
e
ase-4-
5
.
.
.
commit
|
commitdiff
|
tree
2012-02-25
Da
v
id v
a
n der Spoel
Merge "Minor f
o
r
matting fixes t
o
.
m
d
p option documen
t
ation
.
.
.
commit
|
commitdiff
|
tree
2012-02-21
Teemu
M
urtola
Merg
e
"Use Git s
e
rver (mirror) to avoid
fetching p
r
oblems
.
.
.
commit
|
commitdiff
|
tree
2012-02-21
Chri
s
toph
J
unghans
Mer
g
e "changed default eps
i
lon-rf value to 0" into
.
.
.
commit
|
commitdiff
|
tree
2012-02-19
B
erk Hes
s
Merge "
G
e
nerate warnings for
Q
MM
M
usage"
i
nto re
l
ease-4
-
6
commit
|
commitdiff
|
tree
2012-02-15
Roland Sch
u
lz
Merge "Cm
a
ke: uni
t
e
FindFFTW
3
* into one
fil
e
"
i
nto
.
.
.
commit
|
commitdiff
|
tree
2012-02-11
Szil
á
r
d
Páll
Merge chan
g
e
s I
f
0c2f9d9,Ic2
a
8ad82 i
n
to release-4-5
.
.
.
commit
|
commitdiff
|
tree
2012-02-10
Ch
r
istoph Junghans
M
erge
"Fixed bug
w
i
t
h
COM
motion removal on part of
.
.
.
commit
|
commitdiff
|
tree
2012-02-08
Christoph Ju
n
ghans
M
e
rge "fixed conf
u
sing nonbo
n
ded kernel po
i
nter
initializati
.
.
.
commit
|
commitdiff
|
tree
2012-02-03
David van
d
er
S
p
oel
M
e
rge "Improve
d
the a
c
cura
c
y of the sd1 in
t
egrator
.
.
.
commit
|
commitdiff
|
tree
2012-02-02
Szilá
r
d
P
áll
Merge
"
Appe
n
d all ICC Performance fl
a
gs
o
nly
to Re
l
e
a
s
e
.
.
.
commit
|
commitdiff
|
tree
2012-02-02
Szilárd Páll
Merge "Merges in threading branch as one
squashed commi
t
.
.
.
commit
|
commitdiff
|
tree
2012-02-02
T
e
emu
Murtola
Merge "Revert
"
F
i
x ICC on Windows Build"" into release
.
.
.
commit
|
commitdiff
|
tree
2012-02-01
D
a
vid v
a
n
d
er Spoel
Merge "g_sans -
tool
to compute SANS s
p
e
ctra" into
.
.
.
commit
|
commitdiff
|
tree
2012-02-01
Da
v
i
d van der Spoe
l
Merg
e
"
Fixed
e
rror message
to identify the
c
orrec
t
.
.
.
commit
|
commitdiff
|
tree
2012-02-01
David van
der Spoel
Merge "Fixed tr
j
conv -sub" i
n
to rel
e
ase-4-5-
p
atches
commit
|
commitdiff
|
tree
2012-02-01
Da
v
i
d van der Spoel
Merge "Improved error me
s
sage" into release-4
-
5-patc
h
es
commit
|
commitdiff
|
tree
2012-02-01
C
hrist
o
ph
J
ungha
n
s
Me
r
g
e
"Fix s
i
gne
d
/u
n
sig
n
ed warnings" into rel
e
ase
-
4
.
.
.
commit
|
commitdiff
|
tree
2012-01-31
Rol
a
nd Schul
z
Revert "
F
i
x
ICC on
W
indows Build
"
commit
|
commitdiff
|
tree
2012-01-31
Da
v
id van
d
er Spoel
Merge "Fi
x
ICC on Windows Build"
i
nto release
-
4-5-pa
t
che
s
commit
|
commitdiff
|
tree
2012-01-31
Mark Abr
a
ha
m
Mer
g
e "Corrected us
e
o
f
?:
in conditional" int
o
re
l
ease
.
.
.
commit
|
commitdiff
|
tree
2012-01-25
Roland
Schul
z
Me
r
ge "
M
erge r
e
lease-4
-
5-patches into release-4-6"
.
.
.
commit
|
commitdiff
|
tree
2012-01-25
Roland Schulz
Merge "New app
r
oach for Gerr
i
tBuild scr
i
pt" int
o
rel
e
a
s
e
.
.
.
commit
|
commitdiff
|
tree
2012-01-25
Berk
Hess
Merge "Added
t
wo new bonded functions
.
" into release
-
4-6
commit
|
commitdiff
|
tree
2012-01-24
Sebastian Fritsch
Merge
"document
A
dResS mdp o
p
tions" into release-4
-
6
commit
|
commitdiff
|
tree
2012-01-20
Dav
i
d
v
an
d
er
Spoel
Merge "Fixed timing measureme
n
ts
.
"
into releas
e
-4-5
.
.
.
commit
|
commitdiff
|
tree
2012-01-18
Roland Schulz
R
evert "R
e
pla
c
e stderr
by stdout in ed
i
tconf terminal
.
.
.
commit
|
commitdiff
|
tree
2012-01-15
Christoph Jun
g
hans
Merge "Added CMake Toolchain fil
e
f
or Blue
G
ene/P" into
.
.
.
commit
|
commitdiff
|
tree
2012-01-14
Mark Abrah
a
m
M
erge
"Remove use of
FindMPI
.
cmake" into release-4-6
commit
|
commitdiff
|
tree
2012-01-14
Mark A
b
raha
m
Merge "Rem
o
ving outdated vsite
comment"
i
nto releas
e
-4-6
commit
|
commitdiff
|
tree
2012-01-13
Roland Schulz
Merg
e
"
F
i
xed MSVC comp
i
ling wit
h
plu
g
-
in
suppor
t
" into
.
.
.
commit
|
commitdiff
|
tree
2012-01-04
Christop
h
Junghans
Mer
g
e "Documented
the fun
c
tion o
f
g_cluster -cl -
n
oav
.
.
.
commit
|
commitdiff
|
tree
2011-12-27
Ro
l
and Schulz
Merge "Adde
d
-dhdl t
o
t
pr file
l
ist, fixes #855" i
n
to
.
.
.
commit
|
commitdiff
|
tree
2011-12-20
Rolan
d
Schulz
M
erge
"
U
s
i
n
g
MinSizeRel c
o
n
figu
r
ation an
d
Release t
a
rge
t
.
.
.
commit
|
commitdiff
|
tree
2011-12-20
Rol
a
nd Schulz
Merge chang
e
s Iaf4c56b7,I
b
abed8
7
f into release
-
4
-5
.
.
.
commit
|
commitdiff
|
tree
2011-12-14
Rolan
d
Schulz
Merge "Re-
f
ixed st
a
tic
l
i
nking of maths libra
r
ies under
.
.
.
commit
|
commitdiff
|
tree
2011-12-13
R
o
land Schulz
M
e
rge "Conve
r
ted mac
r
o usage for readability" into
.
.
.
commit
|
commitdiff
|
tree
2011-12-13
Roland Schulz
Merge "R
e
laxed
some assumptions
a
bout trajectory t
i
mes
.
.
.
commit
|
commitdiff
|
tree
2011-12-11
Roland S
c
hu
l
z
Merge "Set -DMPI only if compiled
f
or FAH" into r
e
lease
.
.
.
commit
|
commitdiff
|
tree
2011-12-08
R
oland Schulz
Merge "Added an option to easily compile contri
b
pr
o
grams
.
.
.
commit
|
commitdiff
|
tree
2011-12-08
Roland
S
c
h
ulz
Merge
"
Fix sel
e
c
tion parsing in double pr
e
cision
.
"
.
.
.
commit
|
commitdiff
|
tree
2011-12-08
Roland Schul
z
Merg
e
"Avoid
p
o
s
sible warnings i
f
HUGE_VAL != infi
n
ity
.
.
.
commit
|
commitdiff
|
tree
2011-11-30
R
oland
Schulz
M
erge "Merg
e
remote-track
i
n
g
branch
'
gerrit/release
.
.
.
commit
|
commitdiff
|
tree
2011-11-27
Ro
l
and Schulz
Merge "Fi
x
es i
n
c
onsiste
n
t
spelling of Git cmake v
a
riables
.
.
.
commit
|
commitdiff
|
tree
2011-11-27
Roland
Sch
u
lz
Mer
g
e "Replace '
_
' in all
mdp options t
o
'-'"
i
nt
o
.
.
.
commit
|
commitdiff
|
tree
2011-11-27
R
oland Schulz
Merge "Cleanin
g
up some bad codin
g
pra
c
tic
e
s" into
.
.
.
commit
|
commitdiff
|
tree
2011-11-27
Ro
l
a
nd Schul
z
Mer
g
e "Ini
t
ialize variables to make GCC
4
.
6
n
ot complain
.
.
.
commit
|
commitdiff
|
tree
2011-11-27
R
o
land
S
chulz
M
er
g
e
"Added support
f
or s
u
b
mission to
cdash serv
e
rs
.
.
.
commit
|
commitdiff
|
tree
2011-11-25
Roland Sch
u
lz
Merge "
C
hanged cryp
t
ic var
i
able names" i
n
to rele
a
se-4
-
6
commit
|
commitdiff
|
tree
2011-11-24
Roland Schulz
Merge "Fixed
g
_angle -f -or to copy
t
imes from
-
f t
o
.
.
.
commit
|
commitdiff
|
tree
2011-11-08
C
h
r
i
stoph Junghans
Merge "Fixed bug #830 (segv in do_ds
s
p
)
"
i
nto rele
a
se
.
.
.
commit
|
commitdiff
|
tree
2011-11-08
Kasson
M
erge "Fix
f
or GB, doub
l
e
,
SSE2 and optimize
d
k
e
rnel
s
.
.
.
commit
|
commitdiff
|
tree
2011-10-20
C
hristoph Ju
n
ghans
Merge "Changed default
v
alu
e
for g_anae
i
g -l
a
st to
.
.
.
commit
|
commitdiff
|
tree
2011-10-20
Ch
r
is
t
oph J
u
nghan
s
M
e
rge "Fixes
for GB kernel"
i
nto release-4
-
5-patc
h
es
commit
|
commitdiff
|
tree
2011-10-20
Christoph Jungha
n
s
Merge "Add CMakeLists
.
tx
t
.
user to gitignore" into
r
elea
s
e-4-6
commit
|
commitdiff
|
tree
2011-10-19
Teem
u
Murtola
Me
r
ge "fixe
d
p
u
l
l
const
r
a
ining doing no
t
hing
,
fixes
.
.
.
commit
|
commitdiff
|
tree
2011-10-15
Christoph Junghans
Merge "Fi
x
es M
P
I_G
R
OUP_EMPTY for tMPI" into release-4-6
commit
|
commitdiff
|
tree
2011-10-06
Szil
á
r
d
P
áll
M
erge "Rem
o
ved
d
u
plicate
C
Make functionality" i
n
to
.
.
.
commit
|
commitdiff
|
tree
2011-09-27
Rossen Apos
t
olov
Merge "Removed CMake warn
i
ng for rece
n
t
O
pen
M
PI versi
o
ns
.
.
.
commit
|
commitdiff
|
tree
2011-09-19
Ro
s
se
n
Apostolov
Merge "Res
o
lved ger
r
i
t iss
u
e htt
p
s
:
/
/g
e
rrit
.
groma
c
s
.
.
.
commit
|
commitdiff
|
tree
2011-09-16
Rossen
A
postol
o
v
Merge "g_wham: fixed p
u
llx
.
xvg reading issue
with pull_g
e
ome
.
.
.
commit
|
commitdiff
|
tree
2011-09-16
Erik Lindahl
Merge
"
made allocation
f
or LINCS with particle decomp
o
sition
.
.
.
commit
|
commitdiff
|
tree
2011-09-15
Berk H
e
ss
Mer
g
e "Introduced di
f
feren
t
optio
n
s for pdb2gmx
t
ermi
n
i
.
.
.
commit
|
commitdiff
|
tree
2011-09-13
Rossen Apostolov
Merge "Added w
a
rni
n
g line
.
" into releas
e
-4-5-patches
commit
|
commitdiff
|
tree
2011-09-13
Ber
k
Hess
Merge "Fix pdb2gmx -debug and
.
h
db
files" into release
.
.
.
commit
|
commitdiff
|
tree
2011-09-13
Ber
k
H
e
ss
Merge "Fixed charge gro
u
ps of
C
HARMM27 DNA/RNA terminal
.
.
.
commit
|
commitdiff
|
tree
2011-09-13
B
e
rk Hess
Mer
g
e "Added ACE and CT3 to CHARMM27 aminoacids
.
rtp
.
.
.
commit
|
commitdiff
|
tree
2011-09-13
Rolan
d
S
c
h
ul
z
Me
r
g
e
"f
i
xe
d
grompp
i
ssue with deco
u
plin
g
and vir
t
ual
.
.
.
commit
|
commitdiff
|
tree
2011-09-13
Rosse
n
Apostolo
v
Merge "Fixes for
C
Make findin
g
F
O
R
TRAN libra
r
y name
s
.
.
.
commit
|
commitdiff
|
tree
2011-09-13
Be
r
k
H
ess
Merge
"
Rem
o
v
e
segv
in xpm2p
s
,
fixes #611" into release
.
.
.
commit
|
commitdiff
|
tree
2011-09-05
Michael
S
hirts
Merge
"
fi
x
ed incorrect pV term in the
e
nergy file"
.
.
.
commit
|
commitdiff
|
tree
2011-08-23
Roland Schulz
Merge "Fixed g_disre dereferenci
n
g
c
r" into release
.
.
.
commit
|
commitdiff
|
tree
2011-08-23
Rola
n
d Sch
u
lz
M
e
rge
"Typo fix" into relea
s
e-
4
-5-patc
h
es
commit
|
commitdiff
|
tree
2011-08-23
Rola
n
d Schulz
Merge "fixed
o
peration o
n
clos
e
d file structure in
.
.
.
commit
|
commitdiff
|
tree
2011-08-23
Roland Schulz
M
erge
"
fixed possible i
n
fini
t
e loop when reading atom
.
.
.
commit
|
commitdiff
|
tree
2011-08-11
Rola
n
d Schulz
M
erge "remo
v
ed npmen
o
des misma
t
c
h warning in read
_
ch
e
ckpoi
n
t
.
.
.
commit
|
commitdiff
|
tree
2011-08-11
B
e
rk Hess
Merge "Make sure t
h
at f
t
ell
works
c
orr
e
ctly for fi
l
es
.
.
.
commit
|
commitdiff
|
tree