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Stop using hwinfo_g for reporting code
2017-07-10
Carsten Ku
t
zner
Added missing
.
mdp file
d
ocu
m
entation for th
e
enforce
d
.
.
.
commit
|
commitdiff
|
tree
2017-06-23
C
arst
e
n Ku
t
zne
r
Fixed #22
0
6
I
MD int
e
rface
m
a
lfunctions
commit
|
commitdiff
|
tree
2017-06-16
C
a
r
sten Ku
t
z
n
er
F
i
xed a c
o
nsistency check in make_edi for flooding
commit
|
commitdiff
|
tree
2017-06-09
Carste
n
Ku
t
z
n
e
r
Moved essential
dynamics initializa
t
ion call in
t
o do_md()
commit
|
commitdiff
|
tree
2017-06-09
Carsten Kutzner
Adopt and document implementa
t
i
on pol
i
cy for MD mod
u
les
commit
|
commitdiff
|
tree
2017-04-29
C
arsten Kutzne
r
Mi
n
or header
f
ile clean
u
p in ED, IM
D
and Comp
E
L modules
commit
|
commitdiff
|
tree
2017-04-19
C
a
rsten Kutzner
R
e
move unu
s
ed forward d
e
clarat
i
ons
of t_c
o
mmre
c
in
.
.
.
commit
|
commitdiff
|
tree
2017-03-02
Carsten Kut
z
n
er
Remove
u
n
nece
s
sary in
c
l
ude
commit
|
commitdiff
|
tree
2016-11-16
Carste
n
Kutzner
Incr
e
ased t
h
e defa
u
lt reset step to
1
500 in gmx tune_pme
commit
|
commitdiff
|
tree
2016-11-15
Carsten Kutzner
Fixed typo in
m
embed
.
cpp
commit
|
commitdiff
|
tree
2016-04-14
Car
s
t
e
n K
u
t
zner
Corrected
value of electric conve
r
sion factor f in
.
.
.
commit
|
commitdiff
|
tree
2016-03-22
Carsten Kut
z
ner
Clean-up code
for swapcoord
s
.
commit
|
commitdiff
|
tree
2016-03-18
Carsten Kutzner
Clarif
i
e
d
license
t
e
x
t
in the
.
tex manual
commit
|
commitdiff
|
tree
2016-03-17
C
a
r
sten Kutzner
F
i
x
m
embed initi
a
lizatio
n
commit
|
commitdiff
|
tree
2016-02-18
Carsten Kutz
n
er
Small update t
o
re
f
e
r
ence ma
n
ual
commit
|
commitdiff
|
tree
2016-02-16
Carsten K
u
tzner
Chan
g
ed norm(
.
.
.
) > 0 condition to norm2(
.
.
.
) > 0 in
.
.
.
commit
|
commitdiff
|
tree
2016-02-16
C
arst
e
n Kutzner
Impro
v
ed/enlarged Fig
.
4
.
9 in manua
l
f
o
r better rea
d
abilit
y
commit
|
commitdiff
|
tree
2016-01-20
C
ar
s
ten Kutzner
Mad
e
g_tu
n
e
_
pme
w
ork
with -
c
pi -de
f
fnm com
b
ina
t
ion
commit
|
commitdiff
|
tree
2015-11-17
C
arsten Kutzner
Fixed -np
s
tr
i
ng command line ar
g
ument i
n
g
mx
tune_p
m
e
commit
|
commitdiff
|
tree
2015-11-13
Carsten Kutzner
Io
n
/water position swapping for mu
l
t
i
ple
i
o
n types
.
.
.
commit
|
commitdiff
|
tree
2015-10-12
C
a
rsten K
u
tzner
D
esc
r
ibed th
e
c
omputati
o
nal elect
r
ophysiology
.
m
d
p
.
.
.
commit
|
commitdiff
|
tree
2015-10-07
Carsten
Kutzner
Extra options for co
m
putati
o
n
a
l electr
o
phys
i
ol
o
g
y
.
commit
|
commitdiff
|
tree
2015-10-07
Carsten Ku
t
z
n
er
Co
d
e cleanup i
n
swapcoords
.
cpp
commit
|
commitdiff
|
tree
2015-10-02
Car
s
t
en Kutzner
Fixed a bug in computationa
l
electr
o
physiology with
D
D
commit
|
commitdiff
|
tree
2015-07-15
Ca
r
sten Kut
z
ner
Remove
d
infor
m
ation about obsolete
.
edo fil
e
format
commit
|
commitdiff
|
tree
2014-12-09
Carsten
Kutzner
Make tune_pme under
s
tand the "-n
s
teps" op
t
ion
.
Fixes
.
.
.
commit
|
commitdiff
|
tree
2014-12-08
Carsten Ku
t
zner
Fixed
a
typo in the manual
.
commit
|
commitdiff
|
tree
2014-11-12
C
a
rsten
K
utzner
Updated s
o
me
.
mdp f
i
l
e
v
a
r
i
ables to u
s
e "-" i
n
stead
.
.
.
commit
|
commitdiff
|
tree
2014-10-20
Car
s
ten
K
utzner
Fix order of E
D
/swap
b
locks during checkpoint readin
g
.
commit
|
commitdiff
|
tree
2014-10-01
Carste
n
Kutzn
e
r
Allow gmx tune
_
p
m
e to skip the check
for c
o
mmand-li
n
e
.
.
.
commit
|
commitdiff
|
tree
2014-08-15
Cars
t
en
K
utzner
Fixed out
p
ut of eigenvalue
s
in g_covar
.
F
i
x
es #
1
5
7
5
commit
|
commitdiff
|
tree
2014-06-27
Carsten Kut
z
n
er
R
em
o
ve
obsolete pull-geom
e
try opti
o
n 'p
o
sition' from
.
.
.
commit
|
commitdiff
|
tree
2014-04-10
Carsten
K
utzner
Re
-
use gmx_w
i
thin_tol fr
o
m math/utilities ins
t
ead of
.
.
.
commit
|
commitdiff
|
tree
2014-03-31
Carsten K
u
tzner
Fix
d
ocu
m
entation o
f
s
wap/enums
.
h
commit
|
commitdiff
|
tree
2014-03-28
Carste
n
Kut
z
ne
r
Fix documenta
t
ion is
s
ues for
inte
r
active MD mo
d
ul
e
.
commit
|
commitdiff
|
tree
2014-03-26
Carst
e
n Kutzner
Docum
e
n
t
ation
h
ous
e
-ke
e
ping in file swap
c
oord
s
.
c
commit
|
commitdiff
|
tree
2014-03-14
Carsten Kutzner
Avoid c
r
o
ss product with ze
r
o
v
ector i
n
rotational
.
.
.
commit
|
commitdiff
|
tree
2014-03-14
Carsten Ku
t
zner
The van de
r
Wa
a
ls radiu
s
m
u
st equal
the
C
oulomb radiu
s
.
.
.
commit
|
commitdiff
|
tree
2014-02-16
Carsten
Kutzner
Small
e
nh
a
n
c
ement of
comp
u
tational el
e
c
trophysiology
.
.
.
commit
|
commitdiff
|
tree
2014-01-28
Cars
t
en Ku
t
zner
A
l
low for "com
p
utationa
l
electrophysio
l
o
g
y
" simu
l
at
i
ons
.
.
.
commit
|
commitdiff
|
tree
2014-01-13
Carsten Kutzner
Move pul
l
c
o
de to
s
e
p
a
r
ate subdirectory
commit
|
commitdiff
|
tree
2014-01-11
Carst
e
n Kutzner
Move essential dynamics / floodi
n
g
c
ode to separate
.
.
.
commit
|
commitdiff
|
tree
2014-01-10
Carsten
K
u
tzner
Read essential dynamics data from chec
k
p
o
in
t
at correct
.
.
.
commit
|
commitdiff
|
tree
2014-01-05
Carsten Kutzner
Removed a few typos in three Germ
a
n quo
t
es
.
commit
|
commitdiff
|
tree
2013-12-26
C
a
r
sten Kutzner
Pass on d
e
faul
t
value of radstep in ma
k
e
_edi
commit
|
commitdiff
|
tree
2013-12-25
C
arsten Kutzner
Essential dy
n
am
i
cs: move bNeedDoEdsam
evaluation to
.
.
.
commit
|
commitdiff
|
tree
2013-12-23
Car
s
ten Kutzn
e
r
F
ixed es
s
entia
l
dynamic
s
(
E
D) contin
u
ation from
.
c
p
t
.
.
.
commit
|
commitdiff
|
tree
2013-08-01
Carsten Ku
t
zner
Properly fi
n
alize MPI on mdru
n
-version
.
Fixes
#1
3
13
commit
|
commitdiff
|
tree
2013-06-26
Carst
e
n Kutzner
Fixe
d
-
n
pstring co
m
mand lin
e
a
rgument in g_tune_pme
commit
|
commitdiff
|
tree
2013-05-28
Carst
e
n Kutzn
e
r
Fix
e
d calculat
i
on of slab buffer
s
i
z
e for fl
e
xibl
e
.
.
.
commit
|
commitdiff
|
tree
2013-05-28
Carsten K
u
t
zner
Fix for a rare condit
i
on in
f
lexible rotation potentials
.
commit
|
commitdiff
|
tree
2013-05-27
C
a
rsten Kutzner
Code c
l
eanup in en
f
orced rot
a
tion module, rem
o
ve warnings
.
commit
|
commitdiff
|
tree
2013-05-16
C
a
r
sten Kutzner
Choose
th
e
P
BC ima
g
e of
ea
c
h rotation group atom d
e
pen
d
ing
commit
|
commitdiff
|
tree
2013-04-29
Carsten Kutzner
Ev
a
luate enforced rotation poten
i
al w
i
th Verlet, fixes
.
.
.
commit
|
commitdiff
|
tree
2013-03-08
C
a
rsten Kutzner
Essential d
y
namic
s
: fixed leg
e
nd in ED
.
xvg output
.
.
.
commit
|
commitdiff
|
tree
2013-02-18
Carsten Kutzner
Made g_tune_
p
m
e work with 4
.
6 if
u
ser sets "-p"
c
ommand
.
.
.
commit
|
commitdiff
|
tree
2013-02-13
Carst
e
n Kutzner
Fix
e
d the M
P
I recog
n
i
tion
s
tring in g_tune_
p
me
commit
|
commitdiff
|
tree
2013-01-22
Carste
n
Kutzner
Moved a
few
c
o
m
m
ents back
i
n
to po
s
ition
commit
|
commitdiff
|
tree
2013-01-17
C
a
rsten K
u
tzner
Added note abo
u
t
m
a
k
e_e
d
i and flooding in ED
p
aragrap
h
commit
|
commitdiff
|
tree
2013-01-16
Carsten Kutzner
Mad
e
g_tune_pme
w
ork corr
e
ctly
again with
t
h
read-MPI
.
.
.
commit
|
commitdiff
|
tree
2013-01-14
Carsten Kutzner
Essential dynam
i
c
s
outp
u
t file no
w
in
.
xv
g
f
o
r
mat
commit
|
commitdiff
|
tree
2012-12-20
Carsten Kut
z
ner
Small fix for g_tune_pme
commit
|
commitdiff
|
tree
2012-12-20
Carsten Kutzner
Essenti
a
l dynamics: fi
x
ed re
s
tarts w
h
en ED group has
.
.
.
commit
|
commitdiff
|
tree
2012-11-06
Carsten Kutzner
Made
g_
t
une_
p
me
work correc
t
ly whe
n
i
r
-
>
i
nit_s
t
ep
>
0
commit
|
commitdiff
|
tree
2012-10-16
C
a
rs
t
en Kutzner
M
a
de g_tune_pme read (ns/day) from 4
.
6 md
.
log
output
.
.
.
commit
|
commitdiff
|
tree
2012-10-16
Car
s
ten Kut
z
ner
Removed obs
o
l
ete
h
i
nt
i
n error message
.
commit
|
commitdiff
|
tree
2012-08-07
Carsten
Kutzner
Fi
x
ed es
s
en
t
ia
l
d
ynamics
/
f
looding gr
o
up PBC s
e
rial
commit
|
commitdiff
|
tree
2012-08-06
Carsten Kutzner
Fixed calculation of pro
j
ection for STA
R
and/
o
r SORI
commit
|
commitdiff
|
tree
2012-08-06
C
a
r
s
te
n
K
u
tzn
e
r
Adde
d
c
omment in get
_
s
t
ructure about
w
h
i
ch structu
r
es
.
.
.
commit
|
commitdiff
|
tree
2012-08-03
Cars
t
en
K
utzner
Fixed segv
i
n e
s
sential dyna
m
ics module
commit
|
commitdiff
|
tree
2012-07-06
Carsten Kut
z
ne
r
E
n
forced rotatio
n
:
PBC
/
restart fix
commit
|
commitdiff
|
tree
2012-06-11
C
a
rst
e
n
Kutzner
Smal
l
fix f
o
r g
_
t
u
n
e_p
m
e
commit
|
commitdiff
|
tree
2012-05-23
Cars
t
en Kutzner
Revised g_tune_pme
commit
|
commitdiff
|
tree
2012-03-09
C
arsten Kutzner
Merge "
I
mproved
w
a
rning
note with DD and periodic molecules
.
.
.
commit
|
commitdiff
|
tree
2012-01-23
Carsten
Ku
t
zne
r
N
e
w
too
l
that e
x
tracts dye dynamics
from
trajectories
commit
|
commitdiff
|
tree
2011-12-20
Car
s
ten
K
utzner
Added -
d
hdl to tpr fil
e
list, fix
e
s #855
commit
|
commitdiff
|
tree
2011-12-19
Carsten
K
u
tzner
Enforce
d
rota
t
ion
commit
|
commitdiff
|
tree
2011-11-22
C
arsten
K
u
t
z
n
er
Actually -cpi and -bc
p
o must not
be identical
commit
|
commitdiff
|
tree
2011-10-31
Carsten Kutzner
F
ixed bug #830
(segv in d
o
_dssp)
commit
|
commitdiff
|
tree
2011-08-31
C
arsten Ku
t
zne
r
Remove segv in xpm2ps, fixes #611
commit
|
commitdiff
|
tree
2011-08-26
Ca
r
sten Ku
t
z
ner
R
e
move se
g
v in xpm2ps, fixe
s
#611
commit
|
commitdiff
|
tree
2011-08-25
Carsten Kutzner
Instead of a
s
e
g
v, mdrun no
w
gives an
er
r
or
m
sg if
.
.
.
commit
|
commitdiff
|
tree
2011-08-02
C
a
r
s
t
en Kut
z
n
e
r
Typo
.
commit
|
commitdiff
|
tree
2011-07-29
Carsten Kutzner
Fi
x
ed calcu
l
a
t
ion of max
a
nd min nu
m
be
r
of PME-onl
y
.
.
.
commit
|
commitdiff
|
tree
2011-07-11
Carsten
Kutzner
Removed old-fashio
n
e
d
MPE
l
ogg
i
n
g cod
e
commit
|
commitdiff
|
tree
2011-07-11
Carsten Kutzner
Adde
d
t
wo missing headers
commit
|
commitdiff
|
tree
2011-07-06
Carst
e
n Kutzner
Add
e
d
globsig
.
h
to include/typ
e
s/Makefile
.
am
commit
|
commitdiff
|
tree
2011-05-30
C
a
rsten Kutzner
Flooding as ha
r
m
.
restra
i
nt: Abort wh
e
n orig
i
n p
o
sitio
n
.
.
.
commit
|
commitdiff
|
tree
2011-03-30
Carsten Kutzner
C
h
ecks
for zero-m
a
s
s
atoms in ED,
b
e
t
te
r
or
d
e
r
ing of
.
.
.
commit
|
commitdiff
|
tree
2011-03-03
Carst
e
n Kutzner
Fixed w
r
ong er
r
or m
e
ss
a
ge when usin
g
floodin
g
code
.
.
.
commit
|
commitdiff
|
tree
2011-03-01
Carsten Kutzner
Fixed bug #714: deprecated str
u
c
t
u
re in
gettimeofday
commit
|
commitdiff
|
tree
2011-02-25
Ca
r
sten K
u
tzner
Corrected output of a warni
n
g
message
.
commit
|
commitdiff
|
tree
2011-02-25
Carsten Kutzner
Added the -
f
ix option to g
_
tune_pme f
o
r tuning of rc
o
ulomb
.
.
.
commit
|
commitdiff
|
tree
2011-02-17
Carsten K
u
tzner
Enforced ro
t
ation: fix c
o
m
piler warnin
g
commit
|
commitdiff
|
tree
2011-02-16
Carsten Ku
t
z
ner
Merge
b
r
anch
'
re
l
eas
e
-4-5-patches'
commit
|
commitdiff
|
tree
2011-02-16
Carsten
K
utzner
Merge branch 'r
e
lease-4
-
5
-
p
a
t
c
hes'
o
f
git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2011-02-16
Carste
n
K
ut
z
ner
Fixed i
n
t ov
e
rflow ha
p
pen
i
ng in genion when number
.
.
.
commit
|
commitdiff
|
tree
2011-01-13
Car
s
ten Ku
t
zner
Enforced rotation: a
d
ded fit type 'pot
e
n
tial'
commit
|
commitdiff
|
tree
2011-01-04
Carsten Kutz
n
er
Merge b
r
a
nch 'release-4-5-patches'
commit
|
commitdiff
|
tree
2010-12-02
Carste
n
Kutz
n
er
Merge branch 'release-4-5-patches'
commit
|
commitdiff
|
tree
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