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Merge branch 'master' of git.gromacs.org:gromacs
2010-11-30
C
a
rsten Kutzner
Merge branch 'm
a
ster' of
git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-11-30
cku
t
zne
P
r
oper appending with enf
o
rced
r
otation o
u
tput file
s
.
commit
|
commitdiff
|
tree
2010-11-26
C
a
rsten K
u
tzner
Enforced rotation:
f
ixed torque c
a
l
culat
i
on for FLEX
.
.
.
commit
|
commitdiff
|
tree
2010-11-23
Carsten Kutzner
Merg
e
br
a
nch 'mas
t
er
'
of git
.
grom
a
cs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-11-23
Car
s
ten
K
utzner
Enforced rotation: co
d
e clea
n
up
commit
|
commitdiff
|
tree
2010-11-19
ckutzne
F
i
xed segv in
g
mx_pme_error whe
n
grom
a
cs co
m
piled with
.
.
.
commit
|
commitdiff
|
tree
2010-11-18
Carsten Kutzner
Better description o
f
r
otation options
commit
|
commitdiff
|
tree
2010-11-17
Carsten
Kutzner
Removed u
n
ne
c
essary
incl
u
de
commit
|
commitdiff
|
tree
2010-11-17
Carste
n
Kutzne
r
Mer
g
e branch 'rotation'
commit
|
commitdiff
|
tree
2010-11-17
Carst
e
n
K
utzner
Mer
g
e
branc
h
'release-4-5-
p
atches
'
commit
|
commitdiff
|
tree
2010-11-15
Carsten
Kutzner
Merge branch '
r
otation-4-5'
i
nto rotation
commit
|
commitdiff
|
tree
2010-11-15
Carsten Kutzner
Enforc
e
d
rotation: define Gaussian norm
commit
|
commitdiff
|
tree
2010-11-15
Carsten Kutzner
M
e
r
ge
b
ranch 'rotation-4-5' in
t
o rotation
commit
|
commitdiff
|
tree
2010-11-15
Carsten
K
u
tz
n
e
r
Enforced rotat
i
o
n: use th
e
right tpx_
v
er
s
ion
commit
|
commitdiff
|
tree
2010-11-15
Carsten Kutzner
Enforced rotation: s
e
t the
r
ight tpx_version
commit
|
commitdiff
|
tree
2010-11-15
Cars
t
e
n Kutzn
e
r
Merge
b
r
anch 'releas
e
-4-5-patche
s
' into rotation-4-5
commit
|
commitdiff
|
tree
2010-11-08
Ca
r
sten Kutzner
Merge
b
ranch 'master' into rot
a
tion
commit
|
commitdiff
|
tree
2010-11-08
Car
s
t
en K
u
tz
n
er
Merge
branch 'rota
t
ion-4-5' into rotat
i
on
commit
|
commitdiff
|
tree
2010-11-08
Car
s
t
en Ku
t
zner
Enforced
rotatin: Put i
n
c
h
eck for acos value; enhan
c
ed
.
.
.
commit
|
commitdiff
|
tree
2010-11-08
Carste
n
Kutzner
Merge branch 'release-4-5-patche
s
' i
n
to r
o
t
atio
n
-4-5
commit
|
commitdiff
|
tree
2010-11-05
Carsten Kutzner
Merge branch 'rotation
-
4-5' into
rot
a
tion
commit
|
commitdiff
|
tree
2010-11-05
Carsten Kut
z
ner
Fle
x
ible
R
MSD f
i
t
ting is now optionally mass-weighted
commit
|
commitdiff
|
tree
2010-11-05
Carsten Kutzner
Pri
n
t
warning when refer
e
nce file i
s
set but coul
d
.
.
.
commit
|
commitdiff
|
tree
2010-11-05
Carsten Kutzner
Merge branch 'release-4-5-patches' into
r
o
tation-4-
5
commit
|
commitdiff
|
tree
2010-11-04
Carste
n
Kutzner
Merge
branch 'rotatio
n
-
4
-
5
' into rotati
o
n
commit
|
commitdiff
|
tree
2010-11-04
Carsten Kutzner
Doxygen com
m
ent for dd_ma
k
e_local
_
r
otation_groups
commit
|
commitdiff
|
tree
2010-11-04
Cars
t
e
n Kutzn
e
r
Merge
b
ranch 'master' into
rotati
o
n
commit
|
commitdiff
|
tree
2010-11-04
Carsten Kutzner
Merge b
r
anch
'
release
-
4-5-patc
h
es' into ro
t
ation-4-
5
commit
|
commitdiff
|
tree
2010-11-04
Car
s
ten Kutzne
r
M
e
rge bran
c
h
'
r
otation-4-5' into rotation
commit
|
commitdiff
|
tree
2010-11-04
Carste
n
Ku
t
zner
Updated normalization factor
commit
|
commitdiff
|
tree
2010-10-29
Carsten Ku
t
zner
Fixed s
e
g
v
in g
m
x_hbond
commit
|
commitdiff
|
tree
2010-10-22
Carsten Ku
t
zner
Fixed
s
e
g
v in g_potential
.
Fiel
d
outpu
t
ha
s
now al
s
o
.
.
.
commit
|
commitdiff
|
tree
2010-01-26
Carsten Kutzn
e
r
Fixe
d
segv in make_e
d
i
when no referen
c
e
structure
.
.
.
commit
|
commitdiff
|
tree
2010-01-26
C
a
r
sten Kutzner
Fixe
d
segv in m
a
k
e
_
e
di
when
no reference
s
tr
u
cture
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
Cars
t
e
n
Kutzner
Enforced rotati
o
n: m
o
re
r
igorous calcula
t
io
n
of r
e
f
.
.
.
commit
|
commitdiff
|
tree
2010-01-20
Carsten Kutzne
r
E
n
forced
r
o
t
ation:
D
eta
i
ls & Docum
e
ntation in
.
h
commit
|
commitdiff
|
tree
2010-01-19
Carsten Kutzner
Me
r
ge branch
'
maste
r
' into rotation
commit
|
commitdiff
|
tree
2010-01-19
C
a
rs
t
en Kutzner
Enforced
r
ota
t
ion: a
d
d
ed ref
e
rence positions to
t
pr
.
.
.
commit
|
commitdiff
|
tree
2010-01-18
C
a
rsten Kut
z
n
e
r
Merge branch 'master' into rotation
commit
|
commitdiff
|
tree
2010-01-18
C
arsten Kutzner
Res
u
bmitted changes th
a
t were accid
e
n
ta
l
l
y
undone by
.
.
.
commit
|
commitdiff
|
tree
2010-01-15
Carsten Kutzner
Remo
v
ed unn
e
cess
a
r
y
declaration in
ed
s
a
m
.
h
commit
|
commitdiff
|
tree
2010-01-15
C
a
rsten Kut
z
n
er
M
e
rge
b
r
a
nch
'm
a
st
e
r' into rota
t
ion
commit
|
commitdiff
|
tree
2010-01-15
Carsten Kutzn
e
r
Enforced rotation:
u
se
gmx_angle to
o
u
t
pu
t
a
ngle
o
f
.
.
.
commit
|
commitdiff
|
tree
2010-01-14
Carsten Kutzner
Enforced
r
o
tatio
n
no
w
uses
t
he routi
n
es in groupcoord
.
c
commit
|
commitdiff
|
tree
2010-01-13
Cars
t
en Kutzner
Merge bra
n
ch 'm
a
s
t
er' into rotation
commit
|
commitdiff
|
tree
2010-01-13
Carsten Kutzner
Merge bra
n
ch 'master' into
r
o
t
ation
commit
|
commitdiff
|
tree
2010-01-13
C
arsten Kutzner
En
f
orced rotation: prepare pull_rotation to be
a
ble
.
.
.
commit
|
commitdiff
|
tree
2010-01-13
Carste
n
Kutzner
Merge b
r
anch 'master' of git@git
.
groma
c
s
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-01-13
Carsten Kutzner
Moved
r
outine
s
that collect
g
r
o
up co
o
rds
f
o
r co
m
pa
r
ison
.
.
.
commit
|
commitdiff
|
tree
2010-01-11
Carsten Ku
t
zner
Enf
o
rced rotation: Fixed axis now can f
o
llow the COM
.
.
.
commit
|
commitdiff
|
tree
2009-12-21
Carsten Ku
t
zner
Merge branch 'mas
t
e
r' of gi
t
@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-12-21
Carste
n
Kutzner
Essen
t
i
a
l dyna
m
ics: fix
e
d
segf
a
ult when using sd2 int
e
gr
a
tor
commit
|
commitdiff
|
tree
2009-12-21
Carsten K
u
tzner
Es
s
e
n
t
ial
dynamics: fixed seg
f
ault wh
e
n using sd
2
i
ntegrato
r
commit
|
commitdiff
|
tree
2009-12-09
Carsten Kutzne
r
En
f
orc
e
d rotati
o
n:
M
ake g_
t
une_pme
a
wa
r
e of
r
otation
.
.
.
commit
|
commitdiff
|
tree
2009-11-30
Car
s
ten
Kutzne
r
Merge bra
n
ch '
m
aste
r
' into
r
otation
commit
|
commitdiff
|
tree
2009-11-30
Carst
e
n
K
utzner
Enforced rotati
o
n: changed mdrun switch
-
r to -ro to
.
.
.
commit
|
commitdiff
|
tree
2009-11-30
C
arsten Ku
t
zner
g_tune
_
pme now
does prope
r
c
l
ean
u
p also with pull
s
i
mulations
commit
|
commitdiff
|
tree
2009-11-24
Carst
e
n Kutzner
E
nfor
c
ed rotation: fix
e
d calc
u
lation of relevan
t
slabs
commit
|
commitdiff
|
tree
2009-11-24
C
arsten
K
utzner
Merge br
a
nc
h
'm
a
s
ter'
i
n
t
o
r
otat
i
o
n
commit
|
commitdiff
|
tree
2009-11-20
Carsten
Kutzner
Merge branch 'master' into rotati
o
n
commit
|
commitdiff
|
tree
2009-11-20
Cars
t
en Kutzner
E
n
forced ro
t
ation: details
commit
|
commitdiff
|
tree
2009-10-23
Carste
n
Kutzner
Merge br
a
nch 'master' into rotati
o
n
commit
|
commitdiff
|
tree
2009-10-21
Carsten Kutzne
r
g
_
tune_pme now also accepts < 3 nodes, also out
p
uts
.
.
.
commit
|
commitdiff
|
tree
2009-10-14
Carsten Ku
t
zner
Merge branch 'master'
i
nto
rotation
commit
|
commitdiff
|
tree
2009-10-14
Carste
n
Ku
t
z
ne
r
Enforced rotat
i
on:
m
o
v
e
d all helper
v
ariables
o
f inputrec
.
.
.
commit
|
commitdiff
|
tree
2009-10-12
Carst
e
n
Kutzner
Merge branch 'm
a
ster'
o
f
git@git
.
g
r
omacs
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2009-10-12
Carsten Kutzner
cycle
c
ounters can now
b
e rese
t
by a (hidden) mdr
u
n
.
.
.
commit
|
commitdiff
|
tree
2009-09-22
Carste
n
Kutzner
E
n
for
c
e
d
rotation: sma
r
t
e
r way to de
t
ermine relevant
.
.
.
commit
|
commitdiff
|
tree
2009-09-21
Carsten
Kutzner
Me
r
ge branch 'master' into
rotat
i
on
commit
|
commitdiff
|
tree
2009-09-21
Car
s
t
e
n Kutzne
r
E
nforced rotation: A
n
oth
e
r
minor optimizati
o
n in
do_flex
.
.
.
commit
|
commitdiff
|
tree
2009-09-18
Carsten K
u
tzner
E
nf
o
rc
e
d ro
t
ation: Minor perf
o
r
m
ance optimization in
.
.
.
commit
|
commitdiff
|
tree
2009-09-16
Carsten Kutzner
Merge b
r
anch
'
master' of git@git
.
gromacs
.
org:
g
roma
c
s
commit
|
commitdiff
|
tree
2009-09-16
Carste
n
K
u
tzner
F
i
xed form
a
t con
v
ersions in
gmx_tu
n
e_pme
.
c
commit
|
commitdiff
|
tree
2009-09-15
Carste
n
Kutzner
Merge branc
h
'master' into rota
t
ion
commit
|
commitdiff
|
tree
2009-09-15
C
a
r
s
t
en Kutzner
E
nforced rotation
:
new type 'followplane', plus fixed
.
.
.
commit
|
commitdiff
|
tree
2009-09-07
Cars
t
en Ku
t
zner
Edsam: Added t
h
e
p
o
s
s
i
bility
t
o flood
t
owards a certain
.
.
.
commit
|
commitdiff
|
tree
2009-09-03
Carste
n
Kut
z
ner
Enf
o
r
c
e
d ro
t
at
i
on: ma
d
e
fit
ty
p
e c
o
ntrollable by m
d
p
.
.
.
commit
|
commitdiff
|
tree
2009-09-03
Ca
r
sten Kut
z
ner
Merg
e
b
ranc
h
'ma
s
ter' into
r
otation
commit
|
commitdiff
|
tree
2009-09-03
C
arsten Kutzner
E
nfor
c
ed
r
otati
o
n:
rotation ou
t
put
f
ile names can now
.
.
.
commit
|
commitdiff
|
tree
2009-09-02
Car
s
t
en Kutz
n
er
Enforced rotation: added type 'fixedplane'
commit
|
commitdiff
|
tree
2009-08-28
Carst
e
n
Kutzner
Enforced rotation:
s
imp
l
if
i
ed
calculations in do_flex_lo
w
l
e
vel
commit
|
commitdiff
|
tree
2009-08-24
Carsten Ku
t
zner
Merged in cha
n
ges f
r
o
m
master branch
commit
|
commitdiff
|
tree
2009-08-24
C
arsten
K
u
tzner
Renamed rotation
.
{c,
h
} to
pull_r
o
tat
i
o
n
commit
|
commitdiff
|
tree
2009-08-20
Carsten
K
utzner
Clear
e
r o
u
t
pu
t
when multiple gro
u
p
s
a
re rotated
commit
|
commitdiff
|
tree
2009-08-20
Carsten Kutzner
Fi
x
ed calculation o
f
nslabs in
r
e
duce_output
w
h
en m
u
ltiple
.
.
.
commit
|
commitdiff
|
tree
2009-08-20
Car
s
ten
K
utzner
Removed //
s
tyle comments
commit
|
commitdiff
|
tree
2009-08-20
C
a
rs
t
en Kutzner
I
n
itial co
m
mi
t
of enforced rotation a
d
d-on
commit
|
commitdiff
|
tree
2009-08-20
Carst
e
n
K
utzner
S
tarted n
e
w
b
r
a
nch 'r
o
t
a
tio
n
' for
enforced rotation
.
.
.
commit
|
commitdiff
|
tree
2009-08-11
C
a
r
st
e
n
K
utzner
Fixed uniniti
a
l
ized var
i
a
b
le
in gmx_tune_
p
m
e
.
c
commit
|
commitdiff
|
tree
2009-07-30
Carsten Kutzner
Merge br
a
nch 'master' of
git
@
gi
t
.
gromacs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2009-07-29
Carsten K
u
t
z
n
e
r
Merge br
a
nch 'master
'
of git@git
.
groma
c
s
.
org:gromac
s
commit
|
commitdiff
|
tree
2009-07-28
Carsten Kutzner
set ini
t
_step on pme o
n
ly nodes when c
o
unter
r
esetting
.
.
.
commit
|
commitdiff
|
tree
2009-07-27
Carste
n
K
u
tzner
Counter reset
t
ing also
o
n the
P
ME only
n
odes
commit
|
commitdiff
|
tree
2009-07-16
Carsten Kutzner
Check md
.
log t
o
ensure G
M
X_RE
S
ET_C
O
UNTERS was passe
d
.
.
.
commit
|
commitdiff
|
tree
2009-07-15
Carsten Kutzner
Check whethe
r
m
pir
u
n
accep
t
s -x option
commit
|
commitdiff
|
tree
2009-07-15
Carsten Kutzner
Merge
branc
h
'
master
'
of git
@
git
.
gromacs
.
org:
g
romacs
commit
|
commitdiff
|
tree
2009-07-15
Carsten Kutzner
Seve
r
al improvements to g
m
x_tun
e
_pme
commit
|
commitdiff
|
tree
2009-07-07
Ca
r
sten Ku
t
zner
Merge branch 'ma
s
ter
'
of git@git
.
gro
m
acs
.
org
:
grom
a
cs
commit
|
commitdiff
|
tree
2009-07-07
Ca
r
st
e
n
K
u
tzne
r
Re
m
oved unused m_rvec* function
s
in vec
.
h (unne
e
ded
.
.
.
commit
|
commitdiff
|
tree
2009-07-07
Carsten Ku
t
zner
Made the option
a
l
G
MX_BARRIER
S
w
o
rk with separate PME
.
.
.
commit
|
commitdiff
|
tree
next