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Merge branch 'master' of git.gromacs.org:gromacs
2010-11-30
Carsten Kutzn
e
r
Merge branch 'master' of gi
t
.
g
r
o
macs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-11-26
Car
s
ten
K
utzner
Enforced ro
t
ation: fixed t
o
rque calculation for FLEX
.
.
.
commit
|
commitdiff
|
tree
2010-11-23
Carsten Kutzner
Merge branch 'mast
e
r' of git
.
gromacs
.
org:
g
romacs
commit
|
commitdiff
|
tree
2010-11-23
Carsten Ku
t
zner
Enforced r
o
tation: c
o
de clean
u
p
commit
|
commitdiff
|
tree
2010-11-18
Carsten Kutzner
B
e
tter descri
p
t
i
on of r
o
ta
t
io
n
o
p
tions
commit
|
commitdiff
|
tree
2010-11-17
Carsten K
u
tzner
R
e
moved unnecessa
r
y include
commit
|
commitdiff
|
tree
2010-11-17
Carsten Kutzne
r
Merge
bra
n
ch 'rotation'
commit
|
commitdiff
|
tree
2010-11-17
Carste
n
Kutzner
Merge b
r
anch 'rele
a
s
e
-
4-5
-
patches'
commit
|
commitdiff
|
tree
2010-11-15
Car
s
te
n
Kutzner
M
e
rge branch 'rotatio
n
-4-5' i
n
to rotation
commit
|
commitdiff
|
tree
2010-11-15
Carsten
Kutzner
Enforced ro
t
a
t
io
n
:
d
e
fine Gaussian norm
commit
|
commitdiff
|
tree
2010-11-15
Carste
n
K
u
tzne
r
Merge br
a
n
c
h 'rota
t
ion-
4
-5'
into r
o
ta
t
ion
commit
|
commitdiff
|
tree
2010-11-15
Carsten Kut
z
n
e
r
Enforced rotation: use the rig
h
t
t
px_version
commit
|
commitdiff
|
tree
2010-11-15
Ca
r
sten K
u
tzner
E
n
forced rotation:
s
et the right tpx_versio
n
commit
|
commitdiff
|
tree
2010-11-15
Carsten Kutzner
Merge branch 'rele
a
se-4-5
-
patches' int
o
rotation
-
4-5
commit
|
commitdiff
|
tree
2010-11-08
Carsten K
u
tzner
Me
r
ge branch 'master' into r
o
tation
commit
|
commitdiff
|
tree
2010-11-08
Carsten Kutzne
r
Merge b
r
anc
h
'rotation-
4
-5' into
r
o
t
ation
commit
|
commitdiff
|
tree
2010-11-08
C
a
rsten Kut
z
ner
Enfor
c
ed rotatin:
Put in c
h
eck
f
or
a
c
o
s value; enhanced
.
.
.
commit
|
commitdiff
|
tree
2010-11-08
Cars
t
en Kutzner
Merge branch 'release-4-
5
-
patches'
i
nto rotation-4-5
commit
|
commitdiff
|
tree
2010-11-05
C
a
rsten
Kutzner
Merge branch 'rotation-4-5' into
rotat
i
on
commit
|
commitdiff
|
tree
2010-11-05
C
arst
e
n Ku
t
zner
Flexible RMSD fitting
is n
o
w
op
t
ionally
mass-wei
g
hted
commit
|
commitdiff
|
tree
2010-11-05
Carsten Kutzner
Print
w
arni
n
g
w
hen
refer
e
n
c
e file is set but could
.
.
.
commit
|
commitdiff
|
tree
2010-11-05
Car
s
ten Kutzner
Me
r
g
e
bra
n
ch 'relea
s
e
-
4-5-p
a
tches'
i
n
t
o
rotation-4-5
commit
|
commitdiff
|
tree
2010-11-04
Carsten Kutzner
M
e
r
ge branch 'rotation-
4
-5' into rot
a
tion
commit
|
commitdiff
|
tree
2010-11-04
C
a
rsten Kutzn
e
r
Doxyg
e
n
c
omme
n
t
fo
r
dd_make
_
l
ocal_rotation_groups
commit
|
commitdiff
|
tree
2010-11-04
Car
s
ten
Kutzne
r
Merge branch 'mas
t
er' into
r
otation
commit
|
commitdiff
|
tree
2010-11-04
Carsten Kut
z
ner
Merge bran
c
h 're
l
ease-4
-
5-patch
e
s' into rotation-4-5
commit
|
commitdiff
|
tree
2010-11-04
Carsten Ku
t
zner
Merge branch 'rotation
-
4-5
'
int
o
rotation
commit
|
commitdiff
|
tree
2010-11-04
Carste
n
K
u
tzner
Updated normalizat
i
on
f
act
o
r
commit
|
commitdiff
|
tree
2010-10-29
Ca
r
ste
n
Kutzner
Fixed segv in gmx_hbond
commit
|
commitdiff
|
tree
2010-10-22
Carsten
K
utzner
Fixed seg
v
in g_potential
.
Fi
e
l
d output has now
a
lso
.
.
.
commit
|
commitdiff
|
tree
2010-09-22
Carsten Kutzn
e
r
Merge branch
'
rotation-
4
-5' i
n
to rot
a
tion
commit
|
commitdiff
|
tree
2010-09-22
Car
s
ten Kutzner
Enforc
e
d rotation: c
o
rrected PBC treat
m
ent
commit
|
commitdiff
|
tree
2010-09-22
Carst
e
n
Kut
z
n
e
r
Merge br
a
nch 'rot
a
tio
n
-4-5' into rotat
i
on
commit
|
commitdiff
|
tree
2010-09-22
C
arsten Kut
z
ner
Merge branch 'releas
e
-4-5-patches' in
t
o rotation-4-5
commit
|
commitdiff
|
tree
2010-09-21
Carsten
K
utzner
A
d
ded missing #
i
fdef a
r
ound MPI directive
commit
|
commitdiff
|
tree
2010-09-20
Ca
r
s
t
e
n
Kutzner
gmx_pme_
e
rror
n
ow use
s
a
t most all charges for the
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
C
arsten K
u
tzne
r
Mer
g
e branch 'r
o
t
a
tion-4
-
5' in
t
o rotatio
n
commit
|
commitdiff
|
tree
2010-09-20
Cars
t
en Kutzner
Enforc
e
d rotation: Is
s
ue a warning when actual box
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
Carsten Kut
z
ner
Merge branch 'release-
4
-
5-p
a
tc
h
es' into r
o
tat
i
on-4-5
commit
|
commitdiff
|
tree
2010-09-17
Carsten Kut
z
n
e
r
Fixed reproducibilit
y
of
g_pme_
e
r
r
or results in parallel
commit
|
commitdiff
|
tree
2010-09-17
Carsten
Kutzner
Merge branch 'rotati
o
n-4-5' into r
o
t
at
i
on
commit
|
commitdiff
|
tree
2010-09-17
Carsten Kutzner
En
f
orc
e
d rotation: be more verbos
e
i
f -v switch is
.
.
.
commit
|
commitdiff
|
tree
2010-09-17
Carst
e
n K
u
tzner
M
e
rge branch 'release-4-5-
p
atches
'
i
n
to rotati
o
n-4-
5
commit
|
commitdiff
|
tree
2010-09-16
C
a
rsten Kutzner
Merge br
a
nch 'rotation-4-5' into ro
t
at
i
on
commit
|
commitdiff
|
tree
2010-09-16
Ca
r
sten Kutzner
Enf
o
rced rotation now
uses t
h
read-save
g
mx_qso
r
t
commit
|
commitdiff
|
tree
2010-09-16
Carsten Ku
t
zner
Me
r
ge
b
r
anch '
r
otation-4-5
'
i
nt
o
rotation
commit
|
commitdiff
|
tree
2010-09-16
Carsten
Kutzne
r
Enforced ro
t
at
i
o
n: added flex-t and
f
l
e
x2-t potential
s
commit
|
commitdiff
|
tree
2010-09-14
Cars
t
en K
u
tzne
r
Removed unused code fr
o
m g_pm
e
_e
r
ror
commit
|
commitdiff
|
tree
2010-09-14
Carste
n
Ku
t
zner
Merge branch 'relea
s
e-4
-
5
-
patche
s
' into
r
otation-
4
-5
commit
|
commitdiff
|
tree
2010-09-01
Carsten K
u
tzner
Fixed mak
e
_edi when no fitting was done in
g_covar
commit
|
commitdiff
|
tree
2010-08-30
C
arste
n
Kutzne
r
En
f
orced rotatio
n
:
prep
a
rations for flex-
t
and f
l
ex2
.
.
.
commit
|
commitdiff
|
tree
2010-08-30
Carsten
K
u
t
z
ner
E
nforced rotation: preparati
o
ns
for flex-t
a
n
d flex
2
.
.
.
commit
|
commitdiff
|
tree
2010-08-30
Car
s
t
e
n
Kutzner
Merge b
r
an
c
h
'
master' i
n
t
o
rotatio
n
commit
|
commitdiff
|
tree
2010-08-30
Cars
t
en
Kutzner
Merge branch 'release-4-5-patches' into rotation-4-5
commit
|
commitdiff
|
tree
2010-08-27
Ca
r
sten K
u
tzner
Enforced rotation:
R
emoved unused e
n
um
commit
|
commitdiff
|
tree
2010-08-27
C
a
r
sten K
u
tzner
Me
r
ge bra
n
ch 'master' into rot
a
tion
commit
|
commitdiff
|
tree
2010-08-27
Ca
r
s
t
en
K
u
t
z
ner
E
nforced r
o
tation: R
e
moved un
u
sed e
n
u
m
commit
|
commitdiff
|
tree
2010-08-27
Ca
r
sten
K
utzne
r
Me
r
ge branch 'release-4-5-patches' int
o
rota
t
ion-4-5
commit
|
commitdiff
|
tree
2010-07-29
Car
s
t
en Kut
z
ner
Merge branch 'master' into rotation
commit
|
commitdiff
|
tree
2010-07-28
Carste
n
Kut
z
n
er
Merge
b
ranch
'master
'
into r
o
tation
commit
|
commitdiff
|
tree
2010-07-27
Carsten K
u
tz
n
er
Merge
b
ranch 'master'
i
nto rotatio
n
commit
|
commitdiff
|
tree
2010-07-27
Carsten
K
utzner
E
nforce
d
ro
t
ati
o
n: co
r
rected variable
ty
p
e
commit
|
commitdiff
|
tree
2010-07-27
Carsten Kutzner
Merge branch 'master' into rota
t
ion
commit
|
commitdiff
|
tree
2010-07-27
Carsten Kutzner
Merge
branch 'master
'
i
nto rotation
commit
|
commitdiff
|
tree
2010-07-26
Carsten Kutzner
Mer
g
e branch
'ma
s
ter' into
rotation
commit
|
commitdiff
|
tree
2010-07-26
C
arsten Kutzner
Enforced
r
otatio
n
:
add string
.
h hea
d
e
r
commit
|
commitdiff
|
tree
2010-07-23
Carsten Kutzner
M
e
r
g
e
branc
h
'mast
e
r' into rotati
o
n
commit
|
commitdiff
|
tree
2010-07-23
Carsten Kut
z
ner
Enforced
rotation: d
o
not print diag
n
ost
i
c
out
p
ut
commit
|
commitdiff
|
tree
2010-07-22
Carsten Kutzner
Rem
o
ved // comment in qm_orca
.
c
commit
|
commitdiff
|
tree
2010-07-22
Carste
n
Kutzne
r
Merge branch 'master'
into rotation
commit
|
commitdiff
|
tree
2010-07-21
Carsten Kutz
n
er
Merge
b
ranch 'm
a
ste
r
' into
ro
t
a
t
ion
commit
|
commitdiff
|
tree
2010-07-21
Carsten Ku
t
zner
Enf
o
rced rotation
commit
|
commitdiff
|
tree
2010-07-21
Carsten K
u
t
z
ne
r
M
e
r
g
e branch 'mas
t
er' into rota
t
io
n
commit
|
commitdiff
|
tree
2010-07-20
Carsten Kut
z
ner
Merge b
r
anch 'm
a
ster' int
o
rotation
commit
|
commitdiff
|
tree
2010-07-19
Cars
t
en Kut
z
ner
E
nfo
r
c
e
d rota
t
ion: f
i
x
m
a
s
ses array
commit
|
commitdiff
|
tree
2010-07-19
Carsten Kutzn
e
r
M
e
rge branch 'master' into ro
t
ation
commit
|
commitdiff
|
tree
2010-07-16
Carsten
Kutzner
Merge branch 'master' int
o
rotation
commit
|
commitdiff
|
tree
2010-07-14
Carsten Kutzner
Fixe
d
seve
r
al minor iss
u
es
i
n ED
/
fl
o
odi
n
g modul
e
commit
|
commitdiff
|
tree
2010-07-13
Carsten Kutz
n
er
Me
r
ge
bra
n
ch 'master' into r
o
ta
t
i
o
n
commit
|
commitdiff
|
tree
2010-07-12
Carsten Kutzne
r
g_tune_pme now recalcula
t
es scaling fact
o
rs from ac
t
ual
.
.
.
commit
|
commitdiff
|
tree
2010-07-06
C
a
r
s
ten Kutzner
Merge bran
c
h 'master' i
n
to rotation
commit
|
commitdiff
|
tree
2010-07-06
Carsten Kutzner
Enforced rotation: precalculatio
n
of inner sum for
.
.
.
commit
|
commitdiff
|
tree
2010-06-29
Ca
r
sten Kutzner
add -c
p
n
u
m
support to g_tune_
p
me
commit
|
commitdiff
|
tree
2010-06-28
Car
s
t
e
n
Kutzner
moved error-ch
e
ck a
f
te
r
logfile parsing
commit
|
commitdiff
|
tree
2010-06-25
C
arsten Kutzner
Par
s
e stderr of tu
n
ing
runs
to
c
a
tch fatal errors which
.
.
.
commit
|
commitdiff
|
tree
2010-06-25
Cars
t
en Kutzne
r
h
i
dd
e
n
-
passal
l
o
ption c
a
n be use
d
to a
d
d extr
a
s
tri
n
gs
.
.
.
commit
|
commitdiff
|
tree
2010-06-24
Carsten Ku
t
zner
s
peed up tu
n
ing fo
r
l
a
rge numbers of
proce
s
ses
commit
|
commitdiff
|
tree
2010-06-24
Carsten
K
utzn
e
r
try to avoid weird PME/PP c
o
mbinations in g_t
u
ne_pme
commit
|
commitdiff
|
tree
2010-06-22
Carsten Kutzn
e
r
g_tune
_
pme now also updates rlistlong etc
.
commit
|
commitdiff
|
tree
2010-06-21
Carsten Kutzner
g
_
tune_pme: add opti
o
n to choose how nprocs is pass
e
d
.
.
.
commit
|
commitdiff
|
tree
2010-06-17
Carst
e
n
Kutzner
Merge b
r
anch 'mast
e
r' of git
.
gr
o
macs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-17
Carsten Kutzner
fixed tuning
f
or loa
d
leve
l
er
and updated i
t
to modified
.
.
.
commit
|
commitdiff
|
tree
2010-06-16
Ca
r
sten Kut
z
n
e
r
fixed g_tune_pme f
o
r t
h
e use
with IBM's poe
commit
|
commitdiff
|
tree
2010-06-08
Carsten Kutzner
fixed continuation runs with essent
i
al dynamics
commit
|
commitdiff
|
tree
2010-06-04
Carsten Kutzner
removed tod
o
item
commit
|
commitdiff
|
tree
2010-06-04
Carsten Kutzne
r
fixed tuning
with che
c
k
point files
commit
|
commitdiff
|
tree
2010-06-04
Cars
t
en Ku
t
z
n
er
f
ixed f
i
le appending for essential dynamics
outp
u
t
.
.
.
commit
|
commitdiff
|
tree
2010-06-04
Carsten Kut
z
ner
fixed -deffnm
o
p
tion for g_tun
e
_pme
commit
|
commitdiff
|
tree
2010-06-03
Carst
e
n
Kutzner
Enforced rotation: ISO,
I
SO-PF, PM, PM-PF
n
ow have
.
.
.
commit
|
commitdiff
|
tree
2010-04-29
C
arst
e
n Kutzner
Enforced rotation:
started to
i
mplemen
t
mass-weighted
.
.
.
commit
|
commitdiff
|
tree
next