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
Merge branch 'master' into rotation
2010-01-15
Carsten Kut
z
ner
Merge branch 'mas
t
er' into
rotation
commit
|
commitdiff
|
tree
2010-01-15
C
arsten K
u
tzner
Enf
o
rced rota
t
io
n
: u
s
e gmx_angle to
output angle of
.
.
.
commit
|
commitdiff
|
tree
2010-01-14
Carst
e
n Kutzner
Enforce
d
rotation no
w
uses the routines in group
c
oord
.
c
commit
|
commitdiff
|
tree
2010-01-13
Carst
e
n Kutzner
Merg
e
bran
c
h 'master'
i
nto rot
a
ti
o
n
commit
|
commitdiff
|
tree
2010-01-13
Carsten Kutz
n
er
Merge branc
h
'master' int
o
rotation
commit
|
commitdiff
|
tree
2010-01-13
Carsten
Kutzner
Enforced rotation:
pre
p
are pull_rota
t
ion to be able
.
.
.
commit
|
commitdiff
|
tree
2010-01-13
Cars
t
en Kut
z
ner
Merge b
r
a
nch '
m
aster' of g
i
t@g
i
t
.
gr
o
ma
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-13
Carst
e
n Kutzner
Moved r
o
utines that co
l
lect
g
roup coords for co
m
parison
.
.
.
commit
|
commitdiff
|
tree
2010-01-11
C
a
rsten Kutzn
e
r
E
n
forced ro
t
ati
o
n: Fixed
axis now c
a
n
follow
t
he COM
.
.
.
commit
|
commitdiff
|
tree
2009-12-21
Ca
r
sten Kutzner
M
e
rge branch 'master' of g
i
t@git
.
grom
a
cs
.
org:g
r
om
a
cs
commit
|
commitdiff
|
tree
2009-12-21
Carste
n
K
u
tzne
r
Es
s
ential dynamics: fixed segfault when using sd2 integrator
commit
|
commitdiff
|
tree
2009-12-09
Carsten Kutzner
Enf
o
r
c
e
d
rot
a
tion: Mak
e
g_tune
_
pme
aware of ro
t
a
t
ion
.
.
.
commit
|
commitdiff
|
tree
2009-11-30
C
a
rsten Kutzne
r
Merge branch 'master' into
rotation
commit
|
commitdiff
|
tree
2009-11-30
Cars
t
en Kutzner
Enfor
c
ed ro
t
ation: c
h
anged mdrun
s
wi
t
ch -r t
o
-
ro to
.
.
.
commit
|
commitdiff
|
tree
2009-11-30
Car
s
ten Kutzner
g_tu
n
e_pme no
w
does proper cleanup also wi
t
h pull simulations
commit
|
commitdiff
|
tree
2009-11-24
Carsten Kutzn
e
r
Enforced rotation: fixe
d
calculation o
f
relevant slabs
commit
|
commitdiff
|
tree
2009-11-24
Carsten Kutzner
Merge br
a
n
c
h 'master' i
n
to rotation
commit
|
commitdiff
|
tree
2009-11-20
Carste
n
Kutz
n
er
Merge branch 'm
a
s
t
e
r
' into rotation
commit
|
commitdiff
|
tree
2009-11-20
Carsten Kutzne
r
E
nforc
e
d rotation:
details
commit
|
commitdiff
|
tree
2009-10-23
Carsten Ku
t
zner
M
e
rge branch 'maste
r
' into rotation
commit
|
commitdiff
|
tree
2009-10-21
Carsten Kut
z
ner
g
_
tune_pm
e
now al
s
o
accepts
<
3 n
o
des,
a
lso o
u
t
pu
t
s
.
.
.
commit
|
commitdiff
|
tree
2009-10-14
Ca
r
s
ten Kutzner
Merge
br
a
nch 'master' i
n
to r
o
t
ation
commit
|
commitdiff
|
tree
2009-10-14
C
a
rst
e
n Kutzner
Enforc
e
d
rota
t
ion: mo
v
ed all h
e
lper variables o
f
inp
u
trec
.
.
.
commit
|
commitdiff
|
tree
2009-10-12
Car
s
ten
K
u
tz
n
er
M
erge branch 'master' of g
i
t@git
.
gro
m
acs
.
org:groma
c
s
commit
|
commitdiff
|
tree
2009-10-12
Ca
r
sten Ku
t
zner
cycl
e
c
o
unters can now
b
e reset by a (hi
d
den) mdr
u
n
.
.
.
commit
|
commitdiff
|
tree
2009-09-22
Carsten Kutzner
Enforced rotation: smarte
r
way to determine
relevant
.
.
.
commit
|
commitdiff
|
tree
2009-09-21
Ca
r
sten Kut
z
ner
Mer
g
e b
r
anch 'master'
into r
o
tation
commit
|
commitdiff
|
tree
2009-09-21
Car
s
ten Ku
t
zner
E
n
forced
rota
t
ion:
A
n
other min
o
r o
p
timization in
do_flex
.
.
.
commit
|
commitdiff
|
tree
2009-09-18
C
a
r
s
t
en Kutzn
e
r
E
nforce
d
rotation: Minor pe
r
f
o
rmance optimizati
o
n
i
n
.
.
.
commit
|
commitdiff
|
tree
2009-09-16
Carsten Kutzne
r
Merge b
r
anch 'master' of gi
t
@gi
t
.
gro
m
acs
.
org:gr
o
m
a
cs
commit
|
commitdiff
|
tree
2009-09-16
Car
s
ten Kutzner
Fi
x
ed
format
conversions in gm
x
_tune_pm
e
.
c
commit
|
commitdiff
|
tree
2009-09-15
Carsten Kutzner
Merg
e
branch 'mas
t
er' into rot
a
t
ion
commit
|
commitdiff
|
tree
2009-09-15
Carsten Kutzner
Enforced ro
t
a
tion: new
type 'followplane',
plus fixed
.
.
.
commit
|
commitdiff
|
tree
2009-09-07
C
arsten Kutzner
Edsam: Added the p
o
s
s
ibility
to flood towards a
cer
t
a
in
.
.
.
commit
|
commitdiff
|
tree
2009-09-03
Cars
t
en Kutzner
Enforced rotation: made fit type co
n
trollable by mdp
.
.
.
commit
|
commitdiff
|
tree
2009-09-03
Carsten
K
utzner
Merge bra
n
ch
'master' into ro
t
ation
commit
|
commitdiff
|
tree
2009-09-03
Car
s
ten Kutzner
Enf
o
rced rotati
o
n: rotat
i
on output f
i
le names
c
an now
.
.
.
commit
|
commitdiff
|
tree
2009-09-02
Ca
r
sten
K
ut
z
ner
Enforced
rotation: added type 'fixedp
l
ane
'
commit
|
commitdiff
|
tree
2009-08-28
Carsten K
u
tzn
e
r
Enfo
r
ced rotat
i
o
n
:
simplified calc
u
lations in do_flex_l
o
wlevel
commit
|
commitdiff
|
tree
2009-08-24
Carsten Kutzner
Merge
d
in
c
hange
s
from master bra
n
ch
commit
|
commitdiff
|
tree
2009-08-24
Carsten Kutzn
e
r
Ren
a
med rotat
i
on
.
{c,h} t
o
pul
l
_rotation
commit
|
commitdiff
|
tree
2009-08-20
Carsten Kut
z
ner
C
l
earer
output when
m
ultipl
e
group
s
are rotated
commit
|
commitdiff
|
tree
2009-08-20
Cars
t
en
K
u
t
z
ner
Fi
x
ed c
a
lculation of nslabs
in
reduce_output when mult
i
ple
.
.
.
commit
|
commitdiff
|
tree
2009-08-20
Carsten Kutzner
Remov
e
d // styl
e
comments
commit
|
commitdiff
|
tree
2009-08-20
Carst
e
n Kutzner
I
n
itial commi
t
o
f
enforced rotati
o
n ad
d
-
o
n
commit
|
commitdiff
|
tree
2009-08-20
C
arsten
K
utzne
r
Starte
d
new branch
'
rotation' for enforced rotation
.
.
.
commit
|
commitdiff
|
tree
2009-08-11
Carsten Kutzner
Fixed u
n
i
n
i
tialized variable
i
n gmx_tun
e
_
pme
.
c
commit
|
commitdiff
|
tree
2009-07-30
Carsten Kutzner
Merge branch 'master
'
of git@git
.
g
ro
m
acs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-07-29
C
arsten Kutzner
Merge branch
'master' of git@git
.
gromacs
.
org
:
gro
m
acs
commit
|
commitdiff
|
tree
2009-07-28
Carsten Ku
t
zner
set init_step o
n
pme only nodes when
c
ounter resett
i
n
g
.
.
.
commit
|
commitdiff
|
tree
2009-07-27
Carsten Kutzner
Counter resetti
n
g also on the PME only nodes
commit
|
commitdiff
|
tree
2009-07-16
C
arsten Kutzner
Check md
.
lo
g
to ens
u
re GMX_RESET_COUNTERS w
a
s passed
.
.
.
commit
|
commitdiff
|
tree
2009-07-15
Carsten Kutzner
Check whether mp
i
ru
n
accepts -x
opti
o
n
commit
|
commitdiff
|
tree
2009-07-15
Carsten Ku
t
zn
e
r
Merge bran
c
h 'mas
t
er' of git@g
i
t
.
gromacs
.
o
rg:
g
romacs
commit
|
commitdiff
|
tree
2009-07-15
Carsten
K
utz
n
er
Several imp
r
oveme
n
ts
t
o g
m
x_tune_
p
me
commit
|
commitdiff
|
tree
2009-07-07
Carsten Kutzner
M
e
rg
e
br
a
nch
'master' of git@g
i
t
.
gromacs
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2009-07-07
Carsten
Kutzner
Removed unused m_rvec*
f
u
n
c
tions i
n
vec
.
h
(unneeded
.
.
.
commit
|
commitdiff
|
tree
2009-07-07
C
arsten K
u
tzner
Ma
d
e
the optional
G
M
X_BARRIERS wor
k
with
sep
a
rate PME
.
.
.
commit
|
commitdiff
|
tree
2009-07-06
Carsten
K
utzner
Ou
t
put th
e
correct nu
m
ber of files i
n
read_tpr
_
pullxf_files
commit
|
commitdiff
|
tree
2009-06-23
Ca
r
sten Kutz
n
e
r
Fixed check_oo memor
y
c
o
rruptio
n
problem
commit
|
commitdiff
|
tree
2009-06-22
Carsten Kutzner
Merge branch 'm
a
st
e
r'
of git
@
git
.
gro
m
acs
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2009-06-19
Carsten Kutzner
Remove
d
all static var
i
ables i
n
edsam
.
c
commit
|
commitdiff
|
tree