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Merge branch 'master' into rotation
2010-01-15
Ca
r
sten Kutzner
Merge branc
h
'maste
r
' into
r
otation
commit
|
commitdiff
|
tree
2010-01-15
Carsten Kutzne
r
Enfo
r
c
ed r
o
tation: use gmx_angl
e
t
o output a
n
gle of
.
.
.
commit
|
commitdiff
|
tree
2010-01-14
C
a
rsten Kutzner
Enf
o
r
ced rotation now uses t
h
e routines in groupcoord
.
c
commit
|
commitdiff
|
tree
2010-01-13
Carste
n
Kutzner
Me
r
ge
b
ranch 'master' into rot
a
tion
commit
|
commitdiff
|
tree
2010-01-13
Carsten Kutzner
Merge b
r
anch 'mas
t
e
r' into ro
t
ation
commit
|
commitdiff
|
tree
2010-01-13
Carsten Kutzn
e
r
En
f
orced
r
o
t
at
i
on: prepar
e
pu
l
l_rotation to be able
.
.
.
commit
|
commitdiff
|
tree
2010-01-13
Carsten
Ku
t
zner
Me
r
g
e bran
c
h 'master' of git@git
.
gro
m
a
cs
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2010-01-13
Carsten Ku
t
zne
r
Moved routines
that co
l
lect group coords fo
r
compar
i
son
.
.
.
commit
|
commitdiff
|
tree
2010-01-11
C
a
rsten Kutzner
Enforced rot
a
t
i
on: F
i
xed axi
s
now can
f
ollow the COM
.
.
.
commit
|
commitdiff
|
tree
2009-12-21
Carsten Kutzner
M
e
rge branch 'ma
s
ter' of git@git
.
grom
a
cs
.
o
rg
:
gromacs
commit
|
commitdiff
|
tree
2009-12-21
C
a
rsten Kutzne
r
E
s
senti
a
l dynamic
s
:
fixed segfault w
h
en using
s
d
2
int
e
grator
commit
|
commitdiff
|
tree
2009-12-09
C
arsten
Ku
t
zne
r
Enforced rotation: Make g_tune_p
m
e aware of
r
o
t
a
t
ion
.
.
.
commit
|
commitdiff
|
tree
2009-11-30
Carsten Kutzner
Mer
g
e
branch
'ma
s
ter
'
into rotation
commit
|
commitdiff
|
tree
2009-11-30
Carsten Kutzne
r
Enforced rota
t
ion: changed mdrun switch -
r
to -ro to
.
.
.
commit
|
commitdiff
|
tree
2009-11-30
Carsten
Ku
t
zner
g_tune_pme now does prop
e
r
c
leanup also
w
ith pull sim
u
l
a
tions
commit
|
commitdiff
|
tree
2009-11-24
Carst
e
n Kutz
n
e
r
Enfo
r
ce
d
r
o
tation:
f
i
x
ed calculation of relev
a
nt slabs
commit
|
commitdiff
|
tree
2009-11-24
Carsten
K
u
t
z
n
er
Merge branch 'maste
r
' into r
o
tat
i
on
commit
|
commitdiff
|
tree
2009-11-20
Carsten Kutzner
M
e
rge branc
h
'
m
as
t
er' into rotati
o
n
commit
|
commitdiff
|
tree
2009-11-20
Carsten Kutzner
E
nforc
e
d
r
o
tat
i
on: details
commit
|
commitdiff
|
tree
2009-10-23
Carsten Kutzner
M
e
rge b
r
a
n
c
h 'master' into rota
t
ion
commit
|
commitdiff
|
tree
2009-10-21
Carsten K
u
tzner
g
_
tune_pme now al
s
o a
c
cepts < 3 nod
e
s, also
o
utputs
.
.
.
commit
|
commitdiff
|
tree
2009-10-14
Carsten Kutzner
Merge b
r
anch 'master'
into
r
otation
commit
|
commitdiff
|
tree
2009-10-14
Cars
t
en Kutzner
Enfo
r
ced rotation: moved all hel
p
e
r
v
a
riables of inputrec
.
.
.
commit
|
commitdiff
|
tree
2009-10-12
Carste
n
Kutzner
Merge
b
ranch
'mas
t
e
r
' of git
@
g
i
t
.
g
r
o
m
a
cs
.
o
rg:g
r
oma
c
s
commit
|
commitdiff
|
tree
2009-10-12
Carsten
K
utzner
cycle co
u
nters
c
an now
be re
s
e
t by a (
h
idden) mdrun
.
.
.
commit
|
commitdiff
|
tree
2009-09-22
Ca
r
s
t
en Kutz
n
er
E
n
forced rota
t
ion: smarter way to d
e
t
ermine relevant
.
.
.
commit
|
commitdiff
|
tree
2009-09-21
Ca
r
sten Ku
t
zner
Merge branch 'ma
s
t
e
r' into rotation
commit
|
commitdiff
|
tree
2009-09-21
C
arsten Kutzner
Enforced r
o
tation:
An
o
ther minor optimization in d
o
_fle
x
.
.
.
commit
|
commitdiff
|
tree
2009-09-18
Carsten Kutzner
Enfo
r
ced rotation: M
i
n
o
r performance op
t
i
m
izati
o
n in
.
.
.
commit
|
commitdiff
|
tree
2009-09-16
C
a
rsten Kutzner
Merge branch 'mas
t
er' of git@git
.
gromacs
.
org
:
gromacs
commit
|
commitdiff
|
tree
2009-09-16
Cars
t
e
n Kutzner
F
i
xed format conve
r
sions in gmx_tu
n
e
_pm
e
.
c
commit
|
commitdiff
|
tree
2009-09-15
Carst
e
n Kutzner
M
erge branc
h
'master' i
n
to rotation
commit
|
commitdiff
|
tree
2009-09-15
Carsten Kutzner
Enforced rotation: new
t
y
p
e
'followplane', p
l
us fix
e
d
.
.
.
commit
|
commitdiff
|
tree
2009-09-07
Carsten
Kutzne
r
Edsam: Added the po
s
sibility to flood towards a c
e
rtai
n
.
.
.
commit
|
commitdiff
|
tree
2009-09-03
Car
s
ten Kutzner
Enforced
rotation:
made fit
t
y
pe control
l
a
ble
b
y mdp
.
.
.
commit
|
commitdiff
|
tree
2009-09-03
Carsten
K
u
t
z
n
er
Merge branch 'master' into rotat
i
on
commit
|
commitdiff
|
tree
2009-09-03
Carsten Kutzner
Enforced rotation: rotation o
u
tpu
t
file
nam
e
s can
now
.
.
.
commit
|
commitdiff
|
tree
2009-09-02
Carste
n
Kutzner
En
f
orced rotatio
n
:
adde
d
type 'fixe
d
plane'
commit
|
commitdiff
|
tree
2009-08-28
Cars
t
en
Kutzner
Enfor
c
ed r
o
tation: simplif
i
ed calculations in
do_f
l
ex_lowlevel
commit
|
commitdiff
|
tree
2009-08-24
Carsten Kutzner
Mer
g
ed in c
h
an
g
es from
m
ast
e
r br
a
nch
commit
|
commitdiff
|
tree
2009-08-24
C
a
rst
e
n Kutzner
Re
n
a
m
ed rotation
.
{
c,h} to pu
l
l
_
rota
t
i
on
commit
|
commitdiff
|
tree
2009-08-20
Carsten Kutzner
Clea
r
er out
p
ut
w
h
en multip
l
e groups are rotated
commit
|
commitdiff
|
tree
2009-08-20
Carsten Kut
z
ne
r
Fixed
calculation of
n
slabs in reduc
e
_outp
u
t
when multiple
.
.
.
commit
|
commitdiff
|
tree
2009-08-20
Carsten Ku
t
zner
Remove
d
// style comments
commit
|
commitdiff
|
tree
2009-08-20
C
a
r
s
ten Ku
t
zner
Initial commit of e
n
forced rotation
a
dd-on
commit
|
commitdiff
|
tree
2009-08-20
Carste
n
Kutzner
Started new branch 'ro
t
ation'
f
or en
f
o
r
c
ed rotation
.
.
.
commit
|
commitdiff
|
tree
2009-08-11
C
a
rsten
K
u
t
zner
F
i
x
e
d uninitialize
d
variable in gmx_tune_pme
.
c
commit
|
commitdiff
|
tree
2009-07-30
Carsten Kutzner
M
erge branch
'
master' of git@git
.
gromacs
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2009-07-29
C
arsten
Kutzne
r
M
e
rge branch 'master' of
gi
t
@
git
.
g
r
omacs
.
org
:
gro
m
acs
commit
|
commitdiff
|
tree
2009-07-28
Ca
r
sten Kutzne
r
s
et i
n
it_s
t
ep on pme only nod
e
s
when c
o
unte
r
resetti
n
g
.
.
.
commit
|
commitdiff
|
tree
2009-07-27
Carsten Kutzner
Count
e
r resetting also on the PME only nod
e
s
commit
|
commitdiff
|
tree
2009-07-16
Carsten Kutzner
Che
c
k md
.
log to ensur
e
GMX_RESET_COU
N
TERS was pa
s
sed
.
.
.
commit
|
commitdiff
|
tree
2009-07-15
Car
s
ten
K
u
tzner
Chec
k
whether mpirun acc
e
p
ts -x opt
i
on
commit
|
commitdiff
|
tree
2009-07-15
Carsten Kut
z
n
er
Merge branch '
m
ast
e
r' of
git@git
.
gromacs
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2009-07-15
Carste
n
Kutzner
Several imp
r
ove
m
ent
s
to
gmx_tune_pme
commit
|
commitdiff
|
tree
2009-07-07
Carst
e
n Kutzner
M
e
rge bra
n
ch
'
master' o
f
git@git
.
gromacs
.
org:
g
romac
s
commit
|
commitdiff
|
tree
2009-07-07
C
a
rsten Kut
z
ner
Removed u
n
used m_rv
e
c* functions
i
n vec
.
h (
u
nn
e
eded
.
.
.
commit
|
commitdiff
|
tree
2009-07-07
C
ar
s
ten Kutzner
Made the
o
ptio
n
al GMX_BARRIE
R
S work with separate
PME
.
.
.
commit
|
commitdiff
|
tree
2009-07-06
C
arsten Ku
t
zn
e
r
O
u
tput the correc
t
number of files in
read_tpr_pullxf
_
files
commit
|
commitdiff
|
tree
2009-06-23
Ca
r
ste
n
K
u
tzn
e
r
F
ixed
c
heck_oo memory
cor
r
uption problem
commit
|
commitdiff
|
tree
2009-06-22
Carst
e
n Kutzner
Merge branch
'master' of
g
it@git
.
gromacs
.
org:gromac
s
commit
|
commitdiff
|
tree
2009-06-19
C
arst
e
n Kutzner
Remove
d
all static varia
b
les in edsa
m
.
c
commit
|
commitdiff
|
tree