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Set buffers appropriately so .xpm files can be read.
2019-10-02
Carsten
K
utzner
Update the
w
ww link to t
h
e Doxyge
n
docum
e
nt
a
tion
in
.
.
.
commit
|
commitdiff
|
tree
2019-10-02
Car
s
ten Kutzner
U
pdate the www
l
ink t
o
the Do
x
ygen docum
e
ntatio
n
in
.
.
.
commit
|
commitdiff
|
tree
2019-09-30
Carsten Kutzne
r
Mo
v
e F
o
rceProviders cla
s
s into
t
he gmx
namespace
commit
|
commitdiff
|
tree
2019-09-30
Carst
e
n Kut
z
ne
r
Correct
e
d a few typos in docu
m
entation and
c
omments
commit
|
commitdiff
|
tree
2019-04-04
C
a
rsten
Kutzner
Early exit from mdrun if g
r
oup sc
h
eme
is detected in
.
.
.
commit
|
commitdiff
|
tree
2018-05-10
Carsten Ku
t
zner
I
n
tr
o
du
c
e helper classe
s
for force provid
e
r input and
.
.
.
commit
|
commitdiff
|
tree
2018-01-08
Carsten
K
u
t
zner
Fi
x
a few typos in SIMD docum
e
ntation
commit
|
commitdiff
|
tree
2017-12-20
Carsten K
u
tzner
Des
t
ruc
t
M
DModules/for
c
e providers prior to calling
.
.
.
commit
|
commitdiff
|
tree
2017-12-19
Carsten Kutzner
F
ix electri
c
field
.
mdp
d
ocumentation
commit
|
commitdiff
|
tree
2017-08-10
C
a
r
s
ten K
u
tzn
e
r
C
o
rrec
t
ed the PD
F
manu
a
l to reflec
t
that all to
o
ls
.
.
.
commit
|
commitdiff
|
tree
2017-08-03
Carsten
Kutzner
Add
e
d
m
i
ssing
.
mdp
file documentati
o
n
for the enforced
.
.
.
commit
|
commitdiff
|
tree
2017-07-10
Carsten Kutzner
Added
missing
.
mdp file
d
ocum
e
nta
t
i
on fo
r
the enforce
d
.
.
.
commit
|
commitdiff
|
tree
2017-06-23
Carste
n
K
utzner
F
ixed
#
2
2
06
I
MD
i
nterface mal
f
uncti
o
ns
commit
|
commitdiff
|
tree
2017-06-16
Carsten Kutzner
Fixe
d
a
c
ons
i
stency check in make_ed
i
for floodi
n
g
commit
|
commitdiff
|
tree
2017-06-09
Ca
r
st
e
n Kutzner
Moved essent
i
al dynamics initia
l
ization ca
l
l into do_md()
commit
|
commitdiff
|
tree
2017-06-09
Carsten Kutzn
e
r
Adopt and d
o
cu
m
ent implementation
p
olicy for MD modules
commit
|
commitdiff
|
tree
2017-04-29
C
arste
n
Kut
z
ner
Minor he
a
der file cl
e
anup
in ED, IM
D
and CompEL m
o
dules
commit
|
commitdiff
|
tree
2017-04-19
Ca
r
s
t
e
n Kutzner
R
emov
e
unused f
o
rwa
r
d declarations of t
_
commrec
i
n
.
.
.
commit
|
commitdiff
|
tree
2017-03-02
C
a
rsten Kutzner
Remove unnecessary include
commit
|
commitdiff
|
tree
2016-11-16
Carsten
Kutzner
In
c
reas
e
d the default rese
t
step to 150
0
in
g
mx tun
e
_pme
commit
|
commitdiff
|
tree
2016-11-15
Carsten Kut
z
ner
Fixed typ
o
in membed
.
cp
p
commit
|
commitdiff
|
tree
2016-04-14
Carsten
K
utzn
e
r
Co
r
rected value of electric conversi
o
n factor f
i
n
.
.
.
commit
|
commitdiff
|
tree
2016-03-22
Cars
t
e
n
Kutzne
r
Clean-up code for
swapcoords
.
commit
|
commitdiff
|
tree
2016-03-18
Carsten K
u
tzn
e
r
Clari
f
ied license tex
t
in the
.
tex manual
commit
|
commitdiff
|
tree
2016-03-17
Carst
e
n Kutzner
F
i
x m
e
mbed in
i
tia
l
i
z
ation
commit
|
commitdiff
|
tree
2016-02-18
Car
s
t
e
n Kutzner
S
mall up
d
ate to ref
e
rence manual
commit
|
commitdiff
|
tree
2016-02-16
Carsten Ku
t
zn
e
r
Changed no
r
m(
.
.
.
) > 0 condition to norm2
(
.
.
.
) > 0 in
.
.
.
commit
|
commitdiff
|
tree
2016-02-16
Carsten Kutzn
e
r
Improv
e
d/enlar
g
ed Fig
.
4
.
9 in manual
f
or bett
e
r
r
e
ada
b
ility
commit
|
commitdiff
|
tree
2016-01-20
Carsten Kutzn
e
r
Made g
_
tune_pme w
o
rk with -cpi
-
def
f
n
m co
m
b
i
nat
i
on
commit
|
commitdiff
|
tree
2015-11-17
Carsten Kutzne
r
Fixed
-
n
pstring comm
a
nd line
argument in gmx t
u
ne
_
pme
commit
|
commitdiff
|
tree
2015-11-13
Carst
e
n
Kutzner
Ion/w
a
ter
position swapping fo
r
mul
t
iple
ion types
.
.
.
commit
|
commitdiff
|
tree
2015-10-12
Carsten
K
u
tzner
D
escr
i
bed the c
o
mput
a
tional elect
r
o
p
hysiology
.
mdp
.
.
.
commit
|
commitdiff
|
tree
2015-10-07
Carsten Kutz
n
er
E
xtra optio
n
s for computational electro
p
hys
i
ology
.
commit
|
commitdiff
|
tree
2015-10-07
Carsten
Kutzner
Code clea
n
u
p
in swapcoords
.
cpp
commit
|
commitdiff
|
tree
2015-10-02
Carsten Kutzner
Fixed a bug in computational electrophysi
o
logy with DD
commit
|
commitdiff
|
tree
2015-07-15
C
a
rste
n
Kut
z
ner
Removed
i
nformation a
b
out obsolete
.
edo file format
commit
|
commitdiff
|
tree
2014-12-09
Carst
e
n Kutzner
Make tune_pme
u
nderstan
d
t
he "-
n
steps" opti
o
n
.
F
i
xe
s
.
.
.
commit
|
commitdiff
|
tree
2014-12-08
Carsten
K
ut
z
ner
F
ixe
d
a typo in the ma
n
ua
l
.
commit
|
commitdiff
|
tree
2014-11-12
Carste
n
Ku
t
zner
Updat
e
d some
.
mdp
fil
e
variables
t
o use "-"
i
nstead
.
.
.
commit
|
commitdiff
|
tree
2014-10-20
Carsten K
u
tzner
F
ix order of
ED
/
s
wa
p
bl
o
cks
d
uring checkpoint readin
g
.
commit
|
commitdiff
|
tree
2014-10-01
Ca
r
ste
n
Kutzner
All
o
w gmx tune_pme
t
o skip
t
h
e check f
o
r command-l
i
ne
.
.
.
commit
|
commitdiff
|
tree
2014-08-15
Carsten Kutzne
r
Fix
e
d output of e
i
g
enva
l
ues in g
_
cova
r
.
Fixe
s
#1575
commit
|
commitdiff
|
tree
2014-06-27
Carsten K
u
tzner
R
e
mo
v
e
o
bsolete
p
ull-ge
o
metry option 'posit
i
on
'
fr
o
m
.
.
.
commit
|
commitdiff
|
tree
2014-04-10
Carsten Kutzner
R
e-use gmx_w
i
t
hin
_
tol f
r
om math/utilitie
s
instead of
.
.
.
commit
|
commitdiff
|
tree
2014-03-31
Car
s
ten K
u
tzner
Fix documentation of s
w
ap/enums
.
h
commit
|
commitdiff
|
tree
2014-03-28
Carsten Kutzner
F
i
x documentation issu
e
s for
interactive MD
m
odule
.
commit
|
commitdiff
|
tree
2014-03-26
C
a
rsten Kutzner
Do
c
ume
n
tatio
n
house-keeping in
f
i
le s
w
ap
c
o
o
rds
.
c
commit
|
commitdiff
|
tree
2014-03-14
Ca
r
sten Kutzner
Avoid cross prod
u
ct with
z
ero vector in ro
t
ational
.
.
.
commit
|
commitdiff
|
tree
2014-03-14
C
a
rsten Kutzner
The van der Waals
radius m
u
st e
q
u
a
l
the Coulomb radius
.
.
.
commit
|
commitdiff
|
tree
2014-02-16
Ca
r
sten
K
utzner
Small en
h
anceme
n
t
o
f
c
o
mputat
i
on
a
l
electrophy
s
iolog
y
.
.
.
commit
|
commitdiff
|
tree
2014-01-28
Carsten Ku
t
z
ner
Allow fo
r
"
c
o
mputati
o
nal electrophysiology"
simulat
i
o
ns
.
.
.
commit
|
commitdiff
|
tree
2014-01-13
C
a
rsten Kutzner
Move pull code
t
o separa
t
e
subdirecto
r
y
commit
|
commitdiff
|
tree
2014-01-11
Carsten Kutzne
r
Mov
e
essentia
l
d
ynamic
s
/ flooding code t
o
s
e
parate
.
.
.
commit
|
commitdiff
|
tree
2014-01-10
Carsten Kutzner
Re
a
d ess
e
ntial dynamics
d
at
a
from checkp
o
i
nt at corre
c
t
.
.
.
commit
|
commitdiff
|
tree
2014-01-05
Carsten
Kutzner
Removed a few
t
ypos in three German quo
t
es
.
commit
|
commitdiff
|
tree
2013-12-26
Carsten Kutz
n
er
P
a
ss on
defau
l
t value of radstep in make_
e
d
i
commit
|
commitdiff
|
tree
2013-12-25
Carst
e
n Kutzner
Essential dynami
c
s: move
b
N
eedDoEdsam
e
va
l
uation to
.
.
.
commit
|
commitdiff
|
tree
2013-12-23
C
arst
e
n Ku
t
zner
Fixed
e
ssenti
a
l
dy
n
am
i
cs (ED)
c
ont
i
nu
a
tion from
.
cpt
.
.
.
commit
|
commitdiff
|
tree
2013-08-01
Cars
t
e
n
Kut
z
n
e
r
Pr
o
perly finalize MPI on mdrun -version
.
Fixes #
1
313
commit
|
commitdiff
|
tree
2013-06-26
Carsten Kutzner
Fi
x
ed
-
npstring c
o
mmand line argum
e
n
t
i
n g_tune_pme
commit
|
commitdiff
|
tree
2013-05-28
Carsten Ku
t
zner
Fixed calculation o
f
slab buffer size for fle
x
i
ble
.
.
.
commit
|
commitdiff
|
tree
2013-05-28
C
arsten Ku
t
zner
Fix f
o
r a
rare conditi
o
n in
flexibl
e
rotation po
t
e
n
tials
.
commit
|
commitdiff
|
tree
2013-05-27
Carsten
K
utzner
Cod
e
cleanup in enforced
r
o
tation module,
r
emove
w
a
rni
n
gs
.
commit
|
commitdiff
|
tree
2013-05-16
Carsten Kutzner
Cho
o
se the PBC i
m
age of e
a
ch ro
t
ation group a
t
o
m de
p
ending
commit
|
commitdiff
|
tree
2013-04-29
Cars
t
en
K
u
t
zner
Evalu
a
te e
n
f
o
rced ro
t
ation
potenia
l
with V
e
rlet, fi
x
es
.
.
.
commit
|
commitdiff
|
tree
2013-03-08
Carsten Kutzner
E
s
sential
dynamics: fixed leg
e
nd in
ED
.
xvg outp
u
t
.
.
.
commit
|
commitdiff
|
tree
2013-02-18
Carsten
K
utzner
Made g_t
u
ne_pme work w
i
th 4
.
6 if us
e
r sets
"-p" command
.
.
.
commit
|
commitdiff
|
tree
2013-02-13
Ca
r
sten Kutzner
Fixed the MP
I
reco
g
n
ition strin
g
in g_
t
une_pme
commit
|
commitdiff
|
tree
2013-01-22
Carst
e
n Ku
t
zn
e
r
Moved
a
f
ew co
m
ments bac
k
i
n
to p
o
sition
commit
|
commitdiff
|
tree
2013-01-17
Carsten K
u
tzner
Ad
d
ed
n
ote about make_edi
and
floodin
g
in ED paragraph
commit
|
commitdiff
|
tree
2013-01-16
C
a
r
sten Kutzner
Mad
e
g_tu
n
e_pme
wor
k
correctly again
w
ith
th
r
ead-MPI
.
.
.
commit
|
commitdiff
|
tree
2013-01-14
Carsten Kutzner
Essential dyna
m
ics ou
t
p
u
t fi
l
e now in
.
xvg format
commit
|
commitdiff
|
tree
2012-12-20
Carsten Ku
t
zner
S
mall fi
x
fo
r
g_tun
e
_
pme
commit
|
commitdiff
|
tree
2012-12-20
Carste
n
Kutzner
Essent
i
al d
y
namics: fix
e
d res
t
arts
when E
D
group has
.
.
.
commit
|
commitdiff
|
tree
2012-11-06
C
a
r
s
ten Kutzner
M
a
de g_tune_pme work correc
t
ly
when ir->init_step > 0
commit
|
commitdiff
|
tree
2012-10-16
C
a
rsten Kutzn
e
r
Made g_tune
_
p
m
e read (ns/
d
ay
)
from 4
.
6 md
.
log ou
t
pu
t
.
.
.
commit
|
commitdiff
|
tree
2012-10-16
Carsten
Kutzner
Remo
v
ed obsolete hint in e
r
ror messa
g
e
.
commit
|
commitdiff
|
tree
2012-08-07
Carsten Kutzn
e
r
F
i
xed esse
n
t
i
a
l dyna
m
ics
/
flooding group PBC s
e
ria
l
commit
|
commitdiff
|
tree
2012-08-06
Carsten Ku
t
zner
Fixed calculation
of p
r
o
j
ect
i
on
fo
r
STAR
and/or
SORI
commit
|
commitdiff
|
tree
2012-08-06
Carsten Kutzner
Added commen
t
in get_structure a
b
o
u
t whic
h
s
tructures
.
.
.
commit
|
commitdiff
|
tree
2012-08-03
C
arsten Kutzn
e
r
F
ixed
seg
v
in essential dynami
c
s
modu
l
e
commit
|
commitdiff
|
tree
2012-07-06
Carst
e
n Kut
z
ner
Enforced rotation: PBC/r
e
start fix
commit
|
commitdiff
|
tree
2012-06-11
Carsten
K
ut
z
ner
S
m
all fix
f
o
r
g_tu
n
e_pme
commit
|
commitdiff
|
tree
2012-05-23
Carsten Kutzner
Re
v
ise
d
g_tune
_
pme
commit
|
commitdiff
|
tree
2012-03-09
Carsten Ku
t
zner
Merge
"
Impr
o
ved warning note with DD and
perio
d
ic molecules
.
.
.
commit
|
commitdiff
|
tree
2012-01-23
Carsten Kutzne
r
New
t
o
ol t
h
at extr
a
cts dy
e
dynamics from trajectories
commit
|
commitdiff
|
tree
2011-12-20
Carsten Kutzne
r
Added -dhdl to tpr
f
ile list, fixes #855
commit
|
commitdiff
|
tree
2011-12-19
Car
s
ten Kutzn
e
r
Enforced rota
t
i
o
n
commit
|
commitdiff
|
tree
2011-11-22
C
ars
t
en K
u
t
zn
e
r
Actually
-cpi and
-
b
c
po must not be identi
c
al
commit
|
commitdiff
|
tree
2011-10-31
C
a
rsten Kutzne
r
Fixed bug #830 (
s
egv
i
n do_dssp)
commit
|
commitdiff
|
tree
2011-08-31
Carsten Kutzner
Remov
e
segv
in
xpm2
p
s, fix
e
s #611
commit
|
commitdiff
|
tree
2011-08-26
Carsten Kutzner
Rem
o
ve segv i
n
xpm2ps,
fixes #611
commit
|
commitdiff
|
tree
2011-08-25
Carsten Kutzner
Inst
e
ad
of
a segv
,
mdrun n
o
w gives
a
n error
m
sg if
.
.
.
commit
|
commitdiff
|
tree
2011-08-02
C
a
rste
n
Kutzner
Typo
.
commit
|
commitdiff
|
tree
2011-07-29
C
a
rs
t
en Kutzner
F
i
xed calculation of
m
ax
a
nd min num
b
er of PME-
o
nly
.
.
.
commit
|
commitdiff
|
tree
2011-07-11
Carsten Kutzn
e
r
Remove
d
old-fa
s
hio
n
e
d
M
PE
loggin
g
c
o
d
e
commit
|
commitdiff
|
tree
2011-07-11
Carsten Kutzne
r
Added
t
wo missing headers
commit
|
commitdiff
|
tree
2011-07-06
C
arst
e
n
Kutz
n
er
Add
e
d globsig
.
h
to
include/types/Makefile
.
am
commit
|
commitdiff
|
tree
2011-05-30
Car
s
ten
K
utzner
Flooding
a
s harm
.
r
e
s
t
r
a
int:
Abo
r
t when or
i
gin position
.
.
.
commit
|
commitdiff
|
tree
2011-03-30
Car
s
ten K
u
tzn
e
r
C
h
e
c
k
s f
o
r zero-mass ato
m
s in ED, better orderi
n
g of
.
.
.
commit
|
commitdiff
|
tree
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