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Merge branch 'release-4-5-patches'
2010-12-02
C
a
rsten Kutzner
M
erge branch 're
l
ease-4-
5
-pa
t
ches'
commit
|
commitdiff
|
tree
2010-12-02
ckutzne
Fixed typ
o
.
commit
|
commitdiff
|
tree
2010-11-30
C
a
rs
t
en Ku
t
zner
Mer
g
e branc
h
'master' of git
.
gromacs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2010-11-30
ckutzne
Proper
appen
d
ing with
e
n
force
d
rotat
i
on outp
u
t
files
.
commit
|
commitdiff
|
tree
2010-11-26
Carsten Kutzner
Enforced rotation: fixed torque
calculation for FLE
X
.
.
.
commit
|
commitdiff
|
tree
2010-11-23
Carste
n
Kutzne
r
Merge branch 'maste
r
' of git
.
grom
a
cs
.
org
:
gromacs
commit
|
commitdiff
|
tree
2010-11-23
Carsten Kutzner
Enforced
rotation:
c
ode
c
l
e
anu
p
commit
|
commitdiff
|
tree
2010-11-19
ckutzne
Fi
x
ed se
g
v in gm
x
_pme_
e
rror
w
he
n
gro
m
acs
c
ompiled wi
t
h
.
.
.
commit
|
commitdiff
|
tree
2010-11-18
Carste
n
K
utzner
Better
description
o
f rotation options
commit
|
commitdiff
|
tree
2010-11-17
Cars
t
en Kut
z
ner
Removed
unnecessary include
commit
|
commitdiff
|
tree
2010-11-17
C
a
rste
n
Kutzner
Merge br
a
nch 'ro
t
at
i
o
n
'
commit
|
commitdiff
|
tree
2010-11-17
Carsten Kutzner
Merge branch 'release-4-5-patches'
commit
|
commitdiff
|
tree
2010-11-15
Carsten Ku
t
zner
M
e
rge branch
'
r
otation-4-5' into rot
a
ti
o
n
commit
|
commitdiff
|
tree
2010-11-15
Carsten Ku
t
zner
Enfo
r
c
ed rota
t
ion: defi
n
e Gaus
s
ian n
o
rm
commit
|
commitdiff
|
tree
2010-11-15
Carsten Kutzner
Merge branch 'r
o
ta
t
ion
-
4-5' into rotat
i
on
commit
|
commitdiff
|
tree
2010-11-15
Carsten Kutzner
Enforced rotation: use the right tpx_ver
s
ion
commit
|
commitdiff
|
tree
2010-11-15
Carsten Kutzne
r
E
nforce
d
rotation:
s
et the r
i
ght t
p
x
_
v
ersio
n
commit
|
commitdiff
|
tree
2010-11-15
Cars
t
en Kutzner
Merge
branch '
r
e
l
e
ase-4-5-patches' into rotation-4-5
commit
|
commitdiff
|
tree
2010-11-08
Carsten Kutzne
r
M
e
r
ge
branc
h
'master' i
n
to rota
t
ion
commit
|
commitdiff
|
tree
2010-11-08
Carsten Kutzner
Merge branch
'r
o
tation-4-5' into rot
a
tio
n
commit
|
commitdiff
|
tree
2010-11-08
Carsten Kutzner
Enforced rotatin: Put in check for ac
o
s
value
;
enha
n
ced
.
.
.
commit
|
commitdiff
|
tree
2010-11-08
Car
s
ten K
u
tz
n
er
Me
r
ge
branch 'release-4-5-patches' into rot
a
t
i
on-4-5
commit
|
commitdiff
|
tree
2010-11-05
Cars
t
en Kut
z
ner
Merg
e
branch 'r
o
tat
i
on-4-5
'
into ro
t
ation
commit
|
commitdiff
|
tree
2010-11-05
Carsten Kutzner
Flexible RMSD fit
t
i
ng is
now opti
o
nally
m
a
ss-weighted
commit
|
commitdiff
|
tree
2010-11-05
Carsten Kutzner
Print warning when refe
r
ence file is set but could
.
.
.
commit
|
commitdiff
|
tree
2010-11-05
Carst
e
n K
u
tz
n
er
Me
r
ge branch 'releas
e
-4-5-patches' into
r
otatio
n
-4-5
commit
|
commitdiff
|
tree
2010-11-04
Carsten
K
ut
z
n
e
r
M
e
r
ge branch
'r
o
tation-4
-
5
'
in
t
o rotation
commit
|
commitdiff
|
tree
2010-11-04
Carsten
Kutzne
r
Doxygen comment for dd_make_local_ro
t
ation_groups
commit
|
commitdiff
|
tree
2010-11-04
Carsten Kutz
n
er
Merge bran
c
h 'master' into ro
t
ation
commit
|
commitdiff
|
tree
2010-11-04
Carsten
K
utzner
Merge branc
h
'
re
l
ease-4-5-patc
h
es'
i
n
to rotation-4-5
commit
|
commitdiff
|
tree
2010-11-04
Ca
r
s
t
e
n
Kutzner
Merge
bra
n
ch 'rotation-
4
-5'
i
n
t
o ro
t
ation
commit
|
commitdiff
|
tree
2010-11-04
Carsten
K
u
t
zner
Updat
e
d
n
orma
l
i
z
ation factor
commit
|
commitdiff
|
tree
2010-10-29
Carsten
K
utzner
Fixed se
g
v in gmx_hbond
commit
|
commitdiff
|
tree
2010-10-22
Carsten Kutzner
Fixed segv
i
n g_potenti
a
l
.
Field output h
a
s
now als
o
.
.
.
commit
|
commitdiff
|
tree
2010-01-26
Carst
e
n
K
utzn
e
r
Fixed
s
egv
i
n make_edi
w
hen no referen
c
e struc
t
ur
e
.
.
.
commit
|
commitdiff
|
tree
2010-01-26
C
a
rsten Kutzner
Fixed segv in make_edi
when no reference structure
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
Carsten Kutzner
Enforce
d
rotation: more rigorous calculatio
n
of ref
.
.
.
commit
|
commitdiff
|
tree
2010-01-20
C
arst
e
n Kutzner
Enforced rot
a
t
i
on: Details & Documentation in
.
h
commit
|
commitdiff
|
tree
2010-01-19
Carsten Kutzner
M
e
r
g
e branch
'
m
aste
r
' into rota
t
ion
commit
|
commitdiff
|
tree
2010-01-19
Carsten Kutzner
En
f
orced rot
a
t
io
n
: adde
d
re
f
erenc
e
pos
i
tions to tpr
.
.
.
commit
|
commitdiff
|
tree
2010-01-18
Carsten
Kutzner
M
e
rge
b
ranch 'master' into
r
o
tatio
n
commit
|
commitdiff
|
tree
2010-01-18
Carsten K
u
tzner
Resub
m
itted cha
n
ges that were a
c
cidentally undo
n
e b
y
.
.
.
commit
|
commitdiff
|
tree
2010-01-15
Carsten Kutz
n
e
r
Removed unnec
e
s
sary declar
a
tion
i
n edsa
m
.
h
commit
|
commitdiff
|
tree
2010-01-15
Car
s
ten Ku
t
zner
Merge branch 'master' int
o
ro
t
ation
commit
|
commitdiff
|
tree
2010-01-15
Cars
t
e
n Kutzner
Enforced rotation: use gmx_angle
to
o
utput
ang
l
e o
f
.
.
.
commit
|
commitdiff
|
tree
2010-01-14
Carst
e
n
Ku
t
zner
Enfo
r
ce
d
rotation now uses the routines in grou
p
coord
.
c
commit
|
commitdiff
|
tree
2010-01-13
C
a
r
sten K
u
tzner
Merge branch 'ma
s
t
e
r' int
o
rotation
commit
|
commitdiff
|
tree
2010-01-13
Carsten Ku
t
zner
M
erge branc
h
'master'
into rotati
o
n
commit
|
commitdiff
|
tree
2010-01-13
Carste
n
Kut
z
ner
En
f
orced r
o
tation: prepare
pull_rotation
t
o be able
.
.
.
commit
|
commitdiff
|
tree
2010-01-13
Ca
r
s
t
en Kutzner
Merg
e
branch 'm
a
s
t
er' of git
@
git
.
g
r
o
m
acs
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2010-01-13
Car
s
t
en Kutzner
Moved routines
tha
t
c
ollect
g
r
ou
p
coord
s
for compa
r
is
o
n
.
.
.
commit
|
commitdiff
|
tree
2010-01-11
Car
s
ten Kutz
n
er
Enforced rotation:
Fixed ax
i
s now can follow
the C
O
M
.
.
.
commit
|
commitdiff
|
tree
2009-12-21
C
a
rsten Kutzner
Merge branc
h
'master' of git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-12-21
Carsten Kutzne
r
Es
s
e
n
t
i
al dynamics: fixed segfaul
t
when using sd2
integrator
commit
|
commitdiff
|
tree
2009-12-21
Ca
r
s
t
en Kutzne
r
Essential dynamics: fixed
segfault when using sd2
i
ntegrator
commit
|
commitdiff
|
tree
2009-12-09
Carsten Kutzner
Enforced rotation: Make g_tune_pme aware
o
f
r
otation
.
.
.
commit
|
commitdiff
|
tree
2009-11-30
Carsten Kutzner
Merge branch '
m
aster' in
t
o rotati
o
n
commit
|
commitdiff
|
tree
2009-11-30
Carsten K
u
tzner
Enforced ro
t
a
t
ion: changed mdrun switch
-
r to
-
ro t
o
.
.
.
commit
|
commitdiff
|
tree
2009-11-30
Carsten Kutzner
g_tune_pm
e
n
ow does proper clea
n
u
p
also with pull simulations
commit
|
commitdiff
|
tree
2009-11-24
Carste
n
K
utzner
Enforc
e
d rotation
:
fixe
d
calculation
o
f
re
l
ev
a
nt slabs
commit
|
commitdiff
|
tree
2009-11-24
Carsten K
u
t
z
ner
Merge
branch 'master' into rotation
commit
|
commitdiff
|
tree
2009-11-20
Carsten K
u
tzner
M
e
rge
b
r
anch 'master' into rotation
commit
|
commitdiff
|
tree
2009-11-20
Carsten Kutzne
r
Enforce
d
r
o
tation: details
commit
|
commitdiff
|
tree
2009-10-23
Carsten
K
utzner
Me
r
ge
b
r
anch 'mast
e
r' into rotat
i
on
commit
|
commitdiff
|
tree
2009-10-21
Carsten Kutzner
g_tun
e
_pm
e
now also accepts < 3 nodes,
a
lso outputs
.
.
.
commit
|
commitdiff
|
tree
2009-10-14
Carsten Ku
t
zner
Merge branch '
m
aste
r
' into rotation
commit
|
commitdiff
|
tree
2009-10-14
C
a
rst
e
n
K
utzner
Enforced rotation: moved
all
helper variables of inp
u
t
rec
.
.
.
commit
|
commitdiff
|
tree
2009-10-12
Cars
t
en
Kutzner
Me
r
ge
b
r
an
c
h
'mas
t
er'
of gi
t
@git
.
gr
o
macs
.
o
rg:g
r
omacs
commit
|
commitdiff
|
tree
2009-10-12
Carsten
K
utzn
e
r
cycle c
o
un
t
er
s
can now
b
e re
s
et
b
y a (h
i
d
d
en)
mdrun
.
.
.
commit
|
commitdiff
|
tree
2009-09-22
Carsten Kutzner
Enforce
d
rotation: smarter way to determine
releva
n
t
.
.
.
commit
|
commitdiff
|
tree
2009-09-21
Carsten Kut
z
ner
Mer
g
e br
a
nch 'master' into rotati
o
n
commit
|
commitdiff
|
tree
2009-09-21
Carsten Kutzner
E
nforced
r
otation: Ano
t
h
e
r
m
i
n
o
r opti
m
i
zatio
n
in do_flex
.
.
.
commit
|
commitdiff
|
tree
2009-09-18
Carste
n
Kut
z
n
e
r
En
f
or
c
ed rotati
o
n: Minor pe
r
forman
c
e
o
ptimiza
t
ion in
.
.
.
commit
|
commitdiff
|
tree
2009-09-16
Carst
e
n Kutzner
Merge b
r
a
n
ch
'
m
aster' of
git@git
.
gromac
s
.
org:gromacs
commit
|
commitdiff
|
tree
2009-09-16
Carsten Kutzn
e
r
Fixed f
o
rma
t
conver
s
i
ons in gmx_tune_p
m
e
.
c
commit
|
commitdiff
|
tree
2009-09-15
Carsten
K
utzner
Merge branch 'master' in
t
o ro
t
ation
commit
|
commitdiff
|
tree
2009-09-15
Ca
r
sten Kutzner
Enforced rotatio
n
: new ty
p
e
'
followplane', plus fixed
.
.
.
commit
|
commitdiff
|
tree
2009-09-07
Ca
r
sten Kutzner
Edsa
m
: Adde
d
t
h
e possibility to
f
l
ood towards a cert
a
in
.
.
.
commit
|
commitdiff
|
tree
2009-09-03
Carsten
Kutzner
Enforced
ro
t
a
t
i
on
:
ma
d
e
f
it type controll
a
ble by m
d
p
.
.
.
commit
|
commitdiff
|
tree
2009-09-03
Car
s
ten Kutzner
Merge branch 'master' i
n
to
rotatio
n
commit
|
commitdiff
|
tree
2009-09-03
Carsten K
u
tzner
Enforced rotat
i
on: rota
t
i
o
n
outpu
t
fil
e
na
m
e
s
can
n
ow
.
.
.
commit
|
commitdiff
|
tree
2009-09-02
Carsten K
u
tzner
Enforced rotati
o
n
:
added type 'fixedplane'
commit
|
commitdiff
|
tree
2009-08-28
Carsten
Kutzner
Enforc
e
d rotati
o
n: simp
l
ifi
e
d calcu
l
ations in d
o
_f
l
ex_low
l
evel
commit
|
commitdiff
|
tree
2009-08-24
Ca
r
s
ten Kutzner
Merged in ch
a
nge
s
f
rom master branc
h
commit
|
commitdiff
|
tree
2009-08-24
C
a
rsten Kutzne
r
R
e
named
r
otati
o
n
.
{c,h} to pull_rotation
commit
|
commitdiff
|
tree
2009-08-20
Carsten
K
utz
n
e
r
Clearer output whe
n
m
ultipl
e
groups are rota
t
ed
commit
|
commitdiff
|
tree
2009-08-20
Car
s
ten
K
ut
z
ne
r
Fixed calc
u
l
a
t
io
n
of
n
s
labs in reduc
e
_outpu
t
w
h
en m
u
ltiple
.
.
.
commit
|
commitdiff
|
tree
2009-08-20
C
ars
t
en Ku
t
z
ner
Re
m
ov
e
d // style com
m
ents
commit
|
commitdiff
|
tree
2009-08-20
Carsten Kutz
n
er
I
n
it
i
al commit
o
f e
n
forced rotatio
n
add-on
commit
|
commitdiff
|
tree
2009-08-20
Carsten Kutzn
e
r
Sta
r
te
d
new branch 'rotation' for enforced rotation
.
.
.
commit
|
commitdiff
|
tree
2009-08-11
Carst
e
n Kutzner
Fix
e
d uninitialized var
i
a
b
l
e
i
n g
m
x_tune_pme
.
c
commit
|
commitdiff
|
tree
2009-07-30
C
a
rsten K
u
tzner
Merge branch
'
mas
t
e
r
' of git@git
.
gromacs
.
org:groma
c
s
commit
|
commitdiff
|
tree
2009-07-29
Car
s
te
n
Kut
z
ne
r
M
e
rge bran
c
h 'master' of git@
g
it
.
gromacs
.
org:gromac
s
commit
|
commitdiff
|
tree
2009-07-28
Carsten Kut
z
ner
se
t
in
i
t_step on pme onl
y
nodes when
counter
r
esettin
g
.
.
.
commit
|
commitdiff
|
tree
2009-07-27
Carsten Kutzne
r
Counte
r
res
e
tti
n
g also on the PME onl
y
nodes
commit
|
commitdiff
|
tree
2009-07-16
Carsten Kutz
n
er
Che
c
k md
.
log to ensure GMX_RESET_COU
N
TERS was passed
.
.
.
commit
|
commitdiff
|
tree
2009-07-15
Carsten
Kutz
n
e
r
Che
c
k whether m
p
i
r
un acce
p
t
s -x o
p
tion
commit
|
commitdiff
|
tree
2009-07-15
C
arsten K
u
tzner
Merge b
r
anch 'm
a
ster' o
f
git@git
.
gromacs
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2009-07-15
Carste
n
Kutzner
Several
i
m
provements to gmx_t
u
ne_
p
me
commit
|
commitdiff
|
tree
2009-07-07
Carsten Kutz
n
er
Merge branch 'master' of
g
it@git
.
grom
a
cs
.
org:gromacs
commit
|
commitdiff
|
tree
next