repo.or.cz
/
gromacs
/
adressmacs.git
/
search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
log
|
graphiclog1
|
graphiclog2
|
commit
|
commitdiff
|
tree
|
refs
|
edit
|
fork
first
·
prev
·
next
Enforced rotation: added reference positions to tpr file
2010-01-19
Ca
r
sten K
u
t
zner
Enforced rotation: added reference positions to tp
r
.
.
.
commit
|
commitdiff
|
tree
2010-01-18
Carsten Kut
z
ner
Merge branch 'm
a
ster
'
into rotation
commit
|
commitdiff
|
tree
2010-01-18
Carsten Kut
z
ner
Resu
b
m
i
tted changes that were
a
c
ci
d
entally
undone
b
y
.
.
.
commit
|
commitdiff
|
tree
2010-01-15
Carsten Kutzner
Remov
e
d
unnecessary
decla
r
ation in edsam
.
h
commit
|
commitdiff
|
tree
2010-01-15
C
a
rsten Kutzner
Mer
g
e b
r
a
n
ch 'master' in
t
o rotation
commit
|
commitdiff
|
tree
2010-01-15
Carsten Kutz
n
er
En
f
o
rced rot
a
tion: u
s
e gmx_angle to o
u
tput angle of
.
.
.
commit
|
commitdiff
|
tree
2010-01-14
Carsten Kutzn
e
r
Enforced
rotat
i
on now u
s
es t
h
e
r
o
u
tines
in gr
o
upcoord
.
c
commit
|
commitdiff
|
tree
2010-01-13
Carst
e
n Kutzne
r
Merge branch 'master' into
rot
a
tion
commit
|
commitdiff
|
tree
2010-01-13
Cars
t
en
K
ut
z
ner
Me
r
ge b
r
anch 'master' into rot
a
tion
commit
|
commitdiff
|
tree
2010-01-13
Carsten Kut
z
ner
Enforced rot
a
tion: prep
a
re pull_r
o
t
ation to be able
.
.
.
commit
|
commitdiff
|
tree
2010-01-13
Ca
r
sten Kutzner
Merge branch '
m
aster' of git@git
.
gr
o
macs
.
o
rg:
g
romacs
commit
|
commitdiff
|
tree
2010-01-13
Cars
t
en Kutzner
Moved routi
n
e
s
that collect group co
o
rds
f
or comparison
.
.
.
commit
|
commitdiff
|
tree
2010-01-11
Carst
e
n Ku
t
zne
r
Enforced rotation: Fixed axis no
w
can f
o
llow
the COM
.
.
.
commit
|
commitdiff
|
tree
2009-12-21
Car
s
ten Kutzner
Merge branch 'master' of git@git
.
g
r
omacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-12-21
Ca
r
sten Ku
t
zner
Essential dynamic
s
: fixed seg
f
ault when us
i
n
g
sd2 integrat
o
r
commit
|
commitdiff
|
tree
2009-12-09
C
arsten
K
utzner
E
n
forced rotation: Mak
e
g_tu
n
e_pme
a
wa
r
e of rotation
.
.
.
commit
|
commitdiff
|
tree
2009-11-30
Carsten Kutzner
Merge branch
'master' int
o
rotation
commit
|
commitdiff
|
tree
2009-11-30
Carsten Kut
z
ner
Enforced rotation: changed
mdrun switch
-
r
to -ro to
.
.
.
commit
|
commitdiff
|
tree
2009-11-30
Carsten
K
ut
z
ner
g_tune_pm
e
now does
p
r
oper c
l
eanup also with p
u
ll simulations
commit
|
commitdiff
|
tree
2009-11-24
Carsten
Kutzner
Enfor
c
e
d rotati
o
n
: fi
x
ed calculation of relev
a
nt slabs
commit
|
commitdiff
|
tree
2009-11-24
C
arsten Kutzner
M
e
rge branch 'm
a
ste
r
' into r
o
tation
commit
|
commitdiff
|
tree
2009-11-20
C
a
rsten
Kutzne
r
Mer
g
e branch 'mast
e
r' into rotation
commit
|
commitdiff
|
tree
2009-11-20
Carsten Kutzne
r
Enfo
r
ce
d
rotation: de
t
ails
commit
|
commitdiff
|
tree
2009-10-23
Carsten
Kutzne
r
Merge branch 'master' i
n
to rotation
commit
|
commitdiff
|
tree
2009-10-21
Carsten K
u
tzner
g
_
t
une
_
p
me n
o
w also accepts < 3 nodes, also
o
u
tputs
.
.
.
commit
|
commitdiff
|
tree
2009-10-14
C
a
rsten Kutzner
Merge branch 'master' into rotation
commit
|
commitdiff
|
tree
2009-10-14
Carsten Kutzner
En
f
orce
d
rot
a
t
i
o
n
: m
o
ved al
l
hel
p
er variab
l
es of inputrec
.
.
.
commit
|
commitdiff
|
tree
2009-10-12
Carsten
K
u
tzner
M
erge branch
'maste
r
'
o
f git@git
.
groma
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2009-10-12
Carsten
Kutzner
cycle coun
t
ers can now be reset by
a (hidden)
m
d
run
.
.
.
commit
|
commitdiff
|
tree
2009-09-22
Carsten Kutz
n
er
Enforced rotati
o
n
:
smar
t
er way to de
t
ermine rel
e
v
ant
.
.
.
commit
|
commitdiff
|
tree
2009-09-21
Ca
r
st
e
n Kutzner
M
erge b
r
anch 'maste
r
' into
r
otation
commit
|
commitdiff
|
tree
2009-09-21
Car
s
t
e
n
Kutzner
Enforced ro
t
a
t
i
o
n
: Anot
h
er minor optimization in do_flex
.
.
.
commit
|
commitdiff
|
tree
2009-09-18
Carsten K
u
t
zn
e
r
E
n
fo
r
ced rotatio
n
: Minor per
f
ormance
o
pti
m
ization
i
n
.
.
.
commit
|
commitdiff
|
tree
2009-09-16
Ca
r
s
ten Kutzner
Merge branch '
m
aster' of
g
it@git
.
g
romacs
.
org:
g
romacs
commit
|
commitdiff
|
tree
2009-09-16
Carsten
K
ut
z
ne
r
Fix
e
d format conversions
i
n gmx_tune_pme
.
c
commit
|
commitdiff
|
tree
2009-09-15
C
arsten Kutzner
M
e
r
g
e branch 'master'
into rotation
commit
|
commitdiff
|
tree
2009-09-15
Carsten Kutzn
e
r
Enfor
c
ed
rotation: new ty
p
e
'
followpl
a
n
e
', pl
u
s fixed
.
.
.
commit
|
commitdiff
|
tree
2009-09-07
C
a
rsten
K
utzner
Eds
a
m: Added the possibility t
o
flood
t
o
w
ards a certain
.
.
.
commit
|
commitdiff
|
tree
2009-09-03
Ca
r
sten
Kutzner
E
n
f
or
c
ed rotation: made
f
i
t type controllable by m
d
p
.
.
.
commit
|
commitdiff
|
tree
2009-09-03
C
ar
s
ten Kut
z
ner
Merge branc
h
'master'
i
nto r
o
tati
o
n
commit
|
commitdiff
|
tree
2009-09-03
Cars
t
en Kutzner
Enforced
rota
t
ion: rotation output fil
e
names can now
.
.
.
commit
|
commitdiff
|
tree
2009-09-02
Carsten Kutzner
Enforc
e
d rotation: a
d
ded type 'fix
e
dp
l
ane'
commit
|
commitdiff
|
tree
2009-08-28
Cars
t
en Kutzner
E
nf
o
rced rota
t
i
on: simplified c
a
lculations in
d
o
_
f
l
ex_l
o
wleve
l
commit
|
commitdiff
|
tree
2009-08-24
Ca
r
sten
Kut
z
ner
Mer
g
ed in changes from master
b
ranch
commit
|
commitdiff
|
tree
2009-08-24
Carsten Kutzner
Renamed ro
t
ation
.
{c,h} to p
u
ll_rotati
o
n
commit
|
commitdiff
|
tree
2009-08-20
Carsten Kutzn
e
r
Clearer output when multip
l
e groups are r
o
tated
commit
|
commitdiff
|
tree
2009-08-20
Carst
e
n
K
utz
n
er
Fixed calculation
o
f nslabs in reduce_o
u
tput w
h
en mul
t
ipl
e
.
.
.
commit
|
commitdiff
|
tree
2009-08-20
Carsten Kutzne
r
Removed // s
t
yle comme
n
t
s
commit
|
commitdiff
|
tree
2009-08-20
Cars
t
en
K
u
tzner
In
i
tial commit of en
f
orced r
o
tation add-on
commit
|
commitdiff
|
tree
2009-08-20
Carst
e
n Kutzne
r
Started new br
a
n
c
h
'rot
a
ti
o
n'
f
or enforced rotat
i
on
.
.
.
commit
|
commitdiff
|
tree
2009-08-11
Carsten Ku
t
z
n
er
Fixed uninit
i
alized variabl
e
in gmx_tune_pme
.
c
commit
|
commitdiff
|
tree
2009-07-30
Carsten Ku
t
z
n
er
Merge branch 'm
a
s
ter' of git@git
.
grom
a
cs
.
o
r
g
:
gromac
s
commit
|
commitdiff
|
tree
2009-07-29
Car
s
ten
K
utzner
Mer
g
e
bra
n
ch 'maste
r
' of git
@
git
.
g
r
o
m
acs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-07-28
Carsten Kut
z
ner
set init_step on pme only nod
e
s
w
hen c
o
un
t
er
r
esetting
.
.
.
commit
|
commitdiff
|
tree
2009-07-27
Carsten Kutzner
Counter resetti
n
g also on the PME o
n
ly
nodes
commit
|
commitdiff
|
tree
2009-07-16
Carsten K
u
t
z
ner
Chec
k
md
.
log to ensure
G
MX_RESET_C
O
UNTERS
w
as passed
.
.
.
commit
|
commitdiff
|
tree
2009-07-15
Carsten Kutzner
C
heck whethe
r
mpirun accepts -x op
t
ion
commit
|
commitdiff
|
tree
2009-07-15
C
a
rst
e
n Kut
z
n
e
r
M
e
rge branch 'master'
o
f
g
i
t@git
.
gro
m
acs
.
org:
g
rom
a
cs
commit
|
commitdiff
|
tree
2009-07-15
Carsten Kutzner
Several improve
m
e
n
ts t
o
g
m
x_tun
e
_pme
commit
|
commitdiff
|
tree
2009-07-07
Carsten Kutzner
Merge branch 'maste
r
'
o
f git@git
.
gromacs
.
o
r
g:g
r
omacs
commit
|
commitdiff
|
tree
2009-07-07
Carsten Kutzner
R
emov
e
d unused
m
_rv
e
c* functions in vec
.
h
(
unne
e
ded
.
.
.
commit
|
commitdiff
|
tree
2009-07-07
Carsten Kutzner
Ma
d
e the optional GMX_
B
ARRIER
S
work wi
t
h separate P
M
E
.
.
.
commit
|
commitdiff
|
tree
2009-07-06
C
arsten Kutzner
Output the correc
t
number of files
in read_tpr_pullxf_file
s
commit
|
commitdiff
|
tree
2009-06-23
Cars
t
e
n
Kutzne
r
Fixe
d
check
_
oo memory co
r
r
u
p
t
ion
prob
l
em
commit
|
commitdiff
|
tree
2009-06-22
C
a
r
sten Kutzner
M
erge branc
h
'master' of gi
t
@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-06-19
Carsten Ku
t
zner
Removed all
s
tatic
va
r
iables
in eds
a
m
.
c
commit
|
commitdiff
|
tree