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Minor change to GPU compatibility reporting handling
2017-03-02
Ca
r
sten
Kutzner
Remove unne
c
ess
a
ry
i
nclud
e
commit
|
commitdiff
|
tree
2016-11-16
C
arsten K
u
tz
n
er
Incre
a
sed the default re
s
et step to 1500 in gmx tune_p
m
e
commit
|
commitdiff
|
tree
2016-11-15
Carsten Kutzner
Fixe
d
typo in m
e
mbe
d
.
cpp
commit
|
commitdiff
|
tree
2016-04-14
Carsten Kutzner
Correc
t
ed va
l
u
e
of electric conversion factor f in
.
.
.
commit
|
commitdiff
|
tree
2016-03-22
Cars
t
en Kutzner
Clea
n
-up code for swapcoords
.
commit
|
commitdiff
|
tree
2016-03-18
Carst
e
n
Ku
t
zn
e
r
Clari
f
ied
l
icense
t
e
xt in the
.
tex manu
a
l
commit
|
commitdiff
|
tree
2016-03-17
Carsten Kutzner
Fix membe
d
in
i
t
ializat
i
on
commit
|
commitdiff
|
tree
2016-02-18
Carsten Ku
t
zner
Small update to reference m
a
nual
commit
|
commitdiff
|
tree
2016-02-16
Carsten
K
u
t
zner
Changed norm(
.
.
.
)
> 0 co
n
dition to
n
orm
2
(
.
.
.
) > 0 in
.
.
.
commit
|
commitdiff
|
tree
2016-02-16
Car
s
ten Kutzn
e
r
Im
p
roved/enlarged Fig
.
4
.
9
i
n manual fo
r
better
r
eadability
commit
|
commitdiff
|
tree
2016-01-20
C
arsten Kutzn
e
r
Made g_tune_pme work with -cpi -deffnm combination
commit
|
commitdiff
|
tree
2015-11-17
Carsten Kutz
n
er
F
ixed -npstring command line argument in gmx tune_pm
e
commit
|
commitdiff
|
tree
2015-11-13
C
arst
e
n Ku
t
zner
Ion/water
position swa
p
ping for mult
i
ple io
n
type
s
.
.
.
commit
|
commitdiff
|
tree
2015-10-12
Carsten Kutzner
Described the computational
electrop
h
ysiology
.
md
p
.
.
.
commit
|
commitdiff
|
tree
2015-10-07
Carst
e
n Kut
z
ner
Ex
t
r
a
options for
c
omputat
i
onal
electro
p
hysiology
.
commit
|
commitdiff
|
tree
2015-10-07
Carste
n
Ku
t
zner
Code cl
e
anu
p
in swapcoords
.
c
pp
commit
|
commitdiff
|
tree
2015-10-02
C
a
rs
t
e
n K
u
tzner
Fixed a bug in comp
u
tational electrophysiology with DD
commit
|
commitdiff
|
tree
2015-07-15
Carst
e
n Kutzner
Removed inform
a
tion abou
t
obsolete
.
edo
file
f
ormat
commit
|
commitdiff
|
tree
2014-12-09
Carsten Ku
t
zner
Make
tune_pm
e
understa
n
d t
h
e
"-nsteps"
o
p
t
i
o
n
.
Fixe
s
.
.
.
commit
|
commitdiff
|
tree
2014-12-08
Carst
e
n Kutzner
Fixed a ty
p
o in the manu
a
l
.
commit
|
commitdiff
|
tree
2014-11-12
C
a
rsten
Kutzner
Updated some
.
m
dp file va
r
iabl
e
s to use "-" i
n
s
t
ea
d
.
.
.
commit
|
commitdiff
|
tree
2014-10-20
Car
s
te
n
K
u
tzner
Fix
o
rde
r
of ED/swap block
s
d
u
ring c
h
eckpoint reading
.
commit
|
commitdiff
|
tree
2014-10-01
Carst
e
n
K
u
t
zner
Allow
g
mx
t
une
_
pme
to skip the c
h
eck for command-line
.
.
.
commit
|
commitdiff
|
tree
2014-08-15
C
a
rsten Kutzner
Fixed
output
of eigenvalues
i
n g
_
cova
r
.
Fixes #157
5
commit
|
commitdiff
|
tree
2014-06-27
Carsten Ku
t
zner
Remove
o
bsolete pul
l
-geometry option 'position' from
.
.
.
commit
|
commitdiff
|
tree
2014-04-10
Ca
r
sten
Kutzner
R
e
-use
g
m
x
_
with
i
n
_tol from math/
u
tilit
i
e
s
instead of
.
.
.
commit
|
commitdiff
|
tree
2014-03-31
Cars
t
en Kutzn
e
r
Fix documentation
o
f swap/enums
.
h
commit
|
commitdiff
|
tree
2014-03-28
Carste
n
Kutzner
Fi
x
docum
e
nta
t
i
o
n
i
s
s
ues for
i
n
t
er
a
ctive MD m
o
dule
.
commit
|
commitdiff
|
tree
2014-03-26
Carsten Kutzn
e
r
Documentatio
n
h
ou
s
e-keeping in file swapc
o
or
d
s
.
c
commit
|
commitdiff
|
tree
2014-03-14
Carsten
K
u
tzner
Avoid cross product with zer
o
ve
c
tor in rotatio
n
a
l
.
.
.
commit
|
commitdiff
|
tree
2014-03-14
C
a
rsten Kut
z
ner
The
v
an der
Waals radiu
s
must equal the Coulo
m
b radius
.
.
.
commit
|
commitdiff
|
tree
2014-02-16
Carsten
Kutzner
Sma
l
l enh
a
ncement of computationa
l
electr
o
physiology
.
.
.
commit
|
commitdiff
|
tree
2014-01-28
C
ar
s
ten Kutzner
Allow for "computat
i
ona
l
ele
c
trophysiology" s
i
mulations
.
.
.
commit
|
commitdiff
|
tree
2014-01-13
Carsten Kutzner
Mo
v
e
pull co
d
e to separa
t
e subdirectory
commit
|
commitdiff
|
tree
2014-01-11
Carst
e
n Kutzner
M
ove essen
t
ial dynam
i
cs
/ flooding
cod
e
to separat
e
.
.
.
commit
|
commitdiff
|
tree
2014-01-10
Carsten K
u
tzne
r
Read
e
ssential
d
ynamic
s
data from c
h
eckpoint at
c
orre
c
t
.
.
.
commit
|
commitdiff
|
tree
2014-01-05
Carsten Kutzner
R
emov
e
d a few t
y
pos in
three G
e
rma
n
qu
o
tes
.
commit
|
commitdiff
|
tree
2013-12-26
Carsten Kut
z
ner
Pass on default value of
r
adstep i
n
make_edi
commit
|
commitdiff
|
tree
2013-12-25
C
a
r
sten Kutzner
Essen
t
ial dyna
m
ics: move bNeedDo
E
dsam eval
u
a
t
ion to
.
.
.
commit
|
commitdiff
|
tree
2013-12-23
C
a
rst
e
n Kutzn
e
r
Fixed e
s
senti
a
l dynamics (ED) continuatio
n
fro
m
.
cpt
.
.
.
commit
|
commitdiff
|
tree
2013-08-01
C
ar
s
t
en Kutz
n
e
r
Properl
y
final
i
ze MPI on mdrun -ve
r
sion
.
Fixes #1313
commit
|
commitdiff
|
tree
2013-06-26
Carsten Kutzner
F
ixed -npstring com
m
and line argument in g_t
u
ne
_
pme
commit
|
commitdiff
|
tree
2013-05-28
C
a
r
s
ten Kutz
n
er
Fixed calculation of slab
b
u
ff
e
r size for flexible
.
.
.
commit
|
commitdiff
|
tree
2013-05-28
Carst
e
n Kutzner
Fix for a rare condition in flexible rotation potentia
l
s
.
commit
|
commitdiff
|
tree
2013-05-27
Carsten Kutzner
Code cleanup i
n
en
f
orced ro
t
ation module, re
m
ove warn
i
ngs
.
commit
|
commitdiff
|
tree
2013-05-16
Carsten Kutzner
Choose the P
B
C
i
mage of e
a
ch rot
a
tion gro
u
p atom dep
e
ndin
g
commit
|
commitdiff
|
tree
2013-04-29
Carsten Kutzner
Evaluate enforced rotation potenial with V
e
rlet, fixes
.
.
.
commit
|
commitdiff
|
tree
2013-03-08
Carsten Kutzner
Essential dynamics: fixed
legend
i
n
ED
.
xvg output
.
.
.
commit
|
commitdiff
|
tree
2013-02-18
Carst
e
n Kutzne
r
Made g_tune_pme work
w
ith
4
.
6 if use
r
se
t
s "-p" command
.
.
.
commit
|
commitdiff
|
tree
2013-02-13
C
a
rsten Kutzner
Fixed t
h
e MPI
r
e
cognition stri
n
g in g_t
u
ne_pme
commit
|
commitdiff
|
tree
2013-01-22
Carst
e
n Kutzner
Moved a
few com
m
e
nt
s
back into p
o
s
i
t
ion
commit
|
commitdiff
|
tree
2013-01-17
Carsten Ku
t
zner
A
d
ded
note abo
u
t make_edi and flooding
in
E
D parag
r
aph
commit
|
commitdiff
|
tree
2013-01-16
Carst
e
n K
u
tzner
Made
g
_tune_pm
e
work
c
orrectly again wi
t
h thread-MPI
.
.
.
commit
|
commitdiff
|
tree
2013-01-14
C
a
rst
e
n Kutzner
Essential dynamics outp
u
t fi
l
e
now in
.
xvg format
commit
|
commitdiff
|
tree
2012-12-20
Cars
t
en Kut
z
ner
Smal
l
fix for g_tune
_
p
m
e
commit
|
commitdiff
|
tree
2012-12-20
C
a
rs
t
en
Kutzner
E
s
se
n
ti
a
l d
y
n
a
mics: fixed restarts when ED gr
o
up has
.
.
.
commit
|
commitdiff
|
tree
2012-11-06
Carsten Kutzn
e
r
M
ade g_tune_pme
work correctly when ir->in
i
t_
s
tep
>
0
commit
|
commitdiff
|
tree
2012-10-16
Carsten Kutzn
e
r
Made g_tune_pme r
e
ad (n
s
/
day) from 4
.
6
md
.
l
o
g outp
u
t
.
.
.
commit
|
commitdiff
|
tree
2012-10-16
C
arsten K
u
t
z
ner
Removed obsolete hi
n
t
i
n erro
r
mes
s
age
.
commit
|
commitdiff
|
tree
2012-08-07
Carsten Kutzner
Fixed essential dy
n
amics
/
f
looding group PBC seri
a
l
commit
|
commitdiff
|
tree
2012-08-06
Car
s
ten Kutzn
e
r
Fixe
d
calculation of
proj
e
ction for STAR
a
nd/or SORI
commit
|
commitdiff
|
tree
2012-08-06
C
arsten Kutzner
A
d
ded comment in get
_
st
r
uct
u
re about whi
c
h stru
c
tures
.
.
.
commit
|
commitdiff
|
tree
2012-08-03
Carste
n
K
u
tzner
Fixed s
e
gv in essential
d
y
namics m
o
dule
commit
|
commitdiff
|
tree
2012-07-06
Car
s
ten Kutz
n
er
Enforced rotation
:
PBC/res
t
art fix
commit
|
commitdiff
|
tree
2012-06-11
Ca
r
sten K
u
tzne
r
Small
fix
f
or g
_
tune_pm
e
commit
|
commitdiff
|
tree
2012-05-23
Ca
r
st
e
n Kutzner
R
evised g_
t
u
n
e
_p
m
e
commit
|
commitdiff
|
tree
2012-03-09
Cars
t
en Kutzner
Merge "Impro
v
ed warning n
o
t
e with DD and
p
eri
o
dic m
o
lecules
.
.
.
commit
|
commitdiff
|
tree
2012-01-23
Carsten Kutzner
Ne
w
tool that
extrac
t
s dy
e
dynam
i
c
s
f
r
om
t
rajectories
commit
|
commitdiff
|
tree
2011-12-20
Carsten Kutz
n
e
r
Added -dh
d
l
t
o
t
pr fi
l
e list
,
f
i
xes
#855
commit
|
commitdiff
|
tree
2011-12-19
Ca
r
sten Kutzner
Enforc
e
d
rotation
commit
|
commitdiff
|
tree
2011-11-22
Ca
r
st
e
n Kutzner
Ac
t
ual
l
y -cpi and -bc
p
o
m
ust
n
ot be identical
commit
|
commitdiff
|
tree
2011-10-31
Carsten Kut
z
ner
Fixed bu
g
#
8
30
(s
e
gv in do_dssp
)
commit
|
commitdiff
|
tree
2011-08-31
Carsten
K
u
tzner
Rem
o
ve
segv in
x
pm2ps, fixes #
6
11
commit
|
commitdiff
|
tree
2011-08-26
Carst
e
n Kutzner
R
e
move segv i
n
xpm2ps, fixes #611
commit
|
commitdiff
|
tree
2011-08-25
Carsten Kutzner
Instead of a se
g
v, mdru
n
n
o
w giv
e
s an error msg if
.
.
.
commit
|
commitdiff
|
tree
2011-08-02
Car
s
t
e
n K
u
tzner
T
ypo
.
commit
|
commitdiff
|
tree
2011-07-29
Carsten Kutzner
Fix
e
d
calcul
a
tion of max
a
nd min number of
PM
E
-o
n
ly
.
.
.
commit
|
commitdiff
|
tree
2011-07-11
Carsten Kutzne
r
Removed old-fashioned MPE log
g
ing code
commit
|
commitdiff
|
tree
2011-07-11
Carsten Kutzner
Added two missing
h
e
a
d
e
rs
commit
|
commitdiff
|
tree
2011-07-06
Carst
e
n Ku
t
zner
A
dded globsig
.
h to inclu
d
e/types/M
a
kefile
.
am
commit
|
commitdiff
|
tree
2011-05-30
Carsten Kut
z
ne
r
F
l
o
o
ding as harm
.
restrain
t
: Abort wh
e
n
o
rigin
p
osit
i
on
.
.
.
commit
|
commitdiff
|
tree
2011-03-30
Carsten Ku
t
zner
C
hecks for z
e
ro-mas
s
atoms i
n
ED,
better ord
e
ring of
.
.
.
commit
|
commitdiff
|
tree
2011-03-03
Cars
t
en
K
utzner
Fixed wrong error message when us
i
ng flooding
c
o
de
.
.
.
commit
|
commitdiff
|
tree
2011-03-01
Carste
n
Kutzner
Fixed bug #714: depreca
t
ed structur
e
in gettimeofday
commit
|
commitdiff
|
tree
2011-02-25
Carst
e
n Kutzn
e
r
C
o
r
r
ected output of a warnin
g
message
.
commit
|
commitdiff
|
tree
2011-02-25
Carsten Kutzner
A
d
ded the -
f
ix opti
o
n
to
g_tune_pm
e
for
tuning o
f
rcoulom
b
.
.
.
commit
|
commitdiff
|
tree
2011-02-17
Car
s
ten K
u
tzner
Enforced rotation:
f
i
x compiler wa
r
n
in
g
commit
|
commitdiff
|
tree
2011-02-16
Carst
e
n
K
ut
z
ner
M
e
r
ge branch 'release-4-5-p
a
tches'
commit
|
commitdiff
|
tree
2011-02-16
Ca
r
sten Kutzne
r
M
e
r
g
e branch
'
relea
s
e-
4
-5
-
patches' of g
i
t
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2011-02-16
Ca
r
sten Kutzner
Fixe
d
int overflow happenin
g
in genion when n
u
m
b
er
.
.
.
commit
|
commitdiff
|
tree
2011-01-13
Carsten Kutzner
En
f
o
r
ce
d
rota
t
ion: added fit type
'potent
i
a
l'
commit
|
commitdiff
|
tree
2011-01-04
Car
s
ten K
u
tzner
M
erge branch '
r
elease-4-5-patc
h
es'
commit
|
commitdiff
|
tree
2010-12-02
Carsten Ku
t
zner
M
erge br
a
n
c
h 'r
e
l
ea
s
e-4-5-p
a
tche
s
'
commit
|
commitdiff
|
tree
2010-11-30
Carsten Kutzner
M
erg
e
bran
c
h 'mas
t
er' of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-11-26
Carsten K
u
tzner
Enfo
r
ced ro
t
ation: f
i
xed torq
u
e calc
u
lation for
F
LEX
.
.
.
commit
|
commitdiff
|
tree
2010-11-23
Cars
t
en Ku
t
zn
e
r
Me
r
ge branc
h
'master' of git
.
g
romac
s
.
org
:
groma
c
s
commit
|
commitdiff
|
tree
2010-11-23
C
arsten Kutzner
Enforced rotation: code
cleanup
commit
|
commitdiff
|
tree
2010-11-18
Cars
t
en Ku
t
z
ner
Bet
t
er descri
p
tion
of rotation options
commit
|
commitdiff
|
tree
2010-11-17
Cars
t
en
Kutzner
Removed
unnecessary in
c
lude
commit
|
commitdiff
|
tree
2010-11-17
Carsten
K
utz
n
er
M
erge branch '
r
otation
'
commit
|
commitdiff
|
tree
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