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New quote
2017-04-29
Carsten Kutzner
M
inor header f
i
le cleanup in ED
,
IMD and
CompEL modu
l
es
commit
|
commitdiff
|
tree
2017-04-19
Carsten Kutzner
Remove unused forward declarations o
f
t_com
m
rec in
.
.
.
commit
|
commitdiff
|
tree
2017-03-02
Carsten
K
utz
n
er
Remov
e
u
nnecessa
r
y
include
commit
|
commitdiff
|
tree
2016-11-16
Carsten Kutzner
I
ncre
a
se
d
t
h
e
defa
u
lt reset step to 15
0
0
i
n
g
mx
t
une_pme
commit
|
commitdiff
|
tree
2016-11-15
Carsten Kutzner
F
ixed typo in m
e
mbed
.
c
pp
commit
|
commitdiff
|
tree
2016-04-14
Car
s
ten Kut
z
ner
C
orrected v
a
lu
e
of e
l
ectric co
n
v
e
rsion
f
ac
t
o
r
f in
.
.
.
commit
|
commitdiff
|
tree
2016-03-22
Carsten
Kutzner
Clean-up cod
e
for
s
wapcoords
.
commit
|
commitdiff
|
tree
2016-03-18
C
a
rsten
Kutzner
C
larified l
i
c
ense
t
ext in the
.
t
e
x manual
commit
|
commitdiff
|
tree
2016-03-17
Carsten
Kutzner
Fi
x
m
e
mbed initial
i
zation
commit
|
commitdiff
|
tree
2016-02-18
C
a
rsten Kutz
n
er
S
ma
l
l
up
d
a
t
e to r
e
f
e
rence manua
l
commit
|
commitdiff
|
tree
2016-02-16
Car
s
ten Kutzn
e
r
C
h
ange
d
n
orm(
.
.
.
) > 0 condition to norm
2
(
.
.
.
) >
0 in
.
.
.
commit
|
commitdiff
|
tree
2016-02-16
Carst
e
n K
u
t
z
ner
Improved/enlar
g
ed Fig
.
4
.
9 in ma
n
ual for bet
t
e
r readabil
i
ty
commit
|
commitdiff
|
tree
2016-01-20
C
a
rs
t
e
n
K
utzne
r
Made g_tune_
p
me work wit
h
-cpi -deffnm combination
commit
|
commitdiff
|
tree
2015-11-17
C
a
rsten Kutzn
e
r
Fixed -n
p
string
c
omman
d
l
i
ne ar
g
ument in gmx
t
une
_
pme
commit
|
commitdiff
|
tree
2015-11-13
C
a
r
sten
Kut
z
n
e
r
Io
n
/water position swappin
g
for multiple ion types
.
.
.
commit
|
commitdiff
|
tree
2015-10-12
C
a
rs
t
en Kutzner
Desc
r
ibed
t
he
c
o
m
pu
t
ational electrophysiolog
y
.
mdp
.
.
.
commit
|
commitdiff
|
tree
2015-10-07
Ca
r
sten Kutzner
Extra options for compu
t
ation
a
l electrophysiolog
y
.
commit
|
commitdiff
|
tree
2015-10-07
Carsten
Kutzner
Cod
e
cleanu
p
in swa
p
coords
.
cpp
commit
|
commitdiff
|
tree
2015-10-02
Carsten
K
u
tzner
Fi
x
ed
a
bug
in co
m
putatio
n
al electrophysiology wit
h
D
D
commit
|
commitdiff
|
tree
2015-07-15
Carsten
Kutzne
r
Removed information about obsolete
.
edo
file format
commit
|
commitdiff
|
tree
2014-12-09
Carsten Ku
t
zner
Make tu
n
e_pme understand the "-
n
steps" option
.
Fi
x
es
.
.
.
commit
|
commitdiff
|
tree
2014-12-08
Carsten Kutzner
Fi
x
ed
a
typo in
t
he manua
l
.
commit
|
commitdiff
|
tree
2014-11-12
Carsten Kut
z
ner
U
p
dated some
.
mdp fi
l
e variables to use "-" in
s
t
e
ad
.
.
.
commit
|
commitdiff
|
tree
2014-10-20
Carste
n
Kutzne
r
F
i
x
order of ED/swap
b
l
o
cks during checkpoint reading
.
commit
|
commitdiff
|
tree
2014-10-01
Carsten Kutzner
All
o
w gmx tune_pme to
s
kip the check
for command-line
.
.
.
commit
|
commitdiff
|
tree
2014-08-15
Ca
r
sten Kutzner
Fixe
d
o
u
tput of eigenvalues i
n
g
_
c
ovar
.
Fixes #1575
commit
|
commitdiff
|
tree
2014-06-27
Carste
n
Kutzner
Rem
o
ve o
b
s
o
lete p
u
l
l
-geometry o
p
t
i
on 'posi
t
ion' from
.
.
.
commit
|
commitdiff
|
tree
2014-04-10
C
a
rsten Kutz
n
er
Re
-
u
s
e gmx_wi
t
h
in_tol
from math/utilities inste
a
d o
f
.
.
.
commit
|
commitdiff
|
tree
2014-03-31
Carsten Kutz
n
er
Fix docum
e
n
ta
t
ion of swap/en
u
ms
.
h
commit
|
commitdiff
|
tree
2014-03-28
Carste
n
Kut
z
ner
Fix docume
n
tation issues
for in
t
eractive MD
module
.
commit
|
commitdiff
|
tree
2014-03-26
Carsten Kutzner
D
ocu
m
entation house-
k
eep
i
n
g in file sw
a
pc
o
ords
.
c
commit
|
commitdiff
|
tree
2014-03-14
Carsten Kutzner
Avo
i
d cros
s
prod
u
ct with zero vector in rotatio
n
al
.
.
.
commit
|
commitdiff
|
tree
2014-03-14
Carsten
K
utzner
The van der
Waals radius
m
ust equal the
Coulomb radius
.
.
.
commit
|
commitdiff
|
tree
2014-02-16
Carsten Kutzner
Small enhancement of com
p
utational elec
t
rophysi
o
l
ogy
.
.
.
commit
|
commitdiff
|
tree
2014-01-28
Carsten
Kutzner
Allow
f
or "co
m
putational electrophysiology" simulations
.
.
.
commit
|
commitdiff
|
tree
2014-01-13
Cars
t
e
n
Kutzner
Move pull code to separate subdi
r
ectory
commit
|
commitdiff
|
tree
2014-01-11
Carste
n
Kut
z
ner
Move e
s
sential dynamics /
flooding code to s
e
parate
.
.
.
commit
|
commitdiff
|
tree
2014-01-10
Carste
n
K
u
t
zner
R
e
ad essential dynamic
s
d
a
ta fro
m
checkpoint at correct
.
.
.
commit
|
commitdiff
|
tree
2014-01-05
Carsten Ku
t
z
n
er
Rem
o
ved a few typos in three German quotes
.
commit
|
commitdiff
|
tree
2013-12-26
Cars
t
en Kutzner
Pa
s
s on defa
u
lt value of radstep in mak
e
_
edi
commit
|
commitdiff
|
tree
2013-12-25
Car
s
ten Ku
t
zner
Essent
i
al
dyna
m
ics: move bN
e
edDoEdsam evaluation to
.
.
.
commit
|
commitdiff
|
tree
2013-12-23
Carsten K
u
t
z
ner
Fixed es
s
enti
a
l dynamics
(
ED) continua
t
ion f
r
o
m
.
cpt
.
.
.
commit
|
commitdiff
|
tree
2013-08-01
Carsten Kutzner
Properly
f
inalize MPI
on m
d
r
u
n
-version
.
Fixe
s
#1313
commit
|
commitdiff
|
tree
2013-06-26
C
arsten
K
utz
n
er
F
ixed
-
np
s
tring command line
a
rgume
n
t in g_tune_pme
commit
|
commitdiff
|
tree
2013-05-28
Carsten Ku
t
zner
Fixed ca
l
culation of slab buf
f
e
r size
for
f
lexib
l
e
.
.
.
commit
|
commitdiff
|
tree
2013-05-28
Carsten Kutz
n
er
F
ix for a rare co
n
diti
o
n in flexib
l
e r
o
tati
o
n potenti
a
l
s
.
commit
|
commitdiff
|
tree
2013-05-27
Carsten Kutzner
Code cleanup
i
n enforced rotation
module, remove
warnings
.
commit
|
commitdiff
|
tree
2013-05-16
Carste
n
Kutzner
Choose the PBC
im
a
ge of
e
a
c
h rotati
o
n
gr
o
u
p atom d
e
pend
i
ng
commit
|
commitdiff
|
tree
2013-04-29
C
a
rsten Kutzner
Eva
l
u
a
t
e enforced rotation
p
otenial with V
e
r
let, fixes
.
.
.
commit
|
commitdiff
|
tree
2013-03-08
Carsten Kutzner
Esse
n
tia
l
dynamics:
f
i
x
ed leg
e
nd i
n
ED
.
x
v
g o
u
tput
.
.
.
commit
|
commitdiff
|
tree
2013-02-18
Cars
t
e
n
Kutzne
r
Made g_tune
_
pme work
w
i
t
h
4
.
6
i
f user s
e
ts "-p" command
.
.
.
commit
|
commitdiff
|
tree
2013-02-13
Cars
t
en K
u
tzner
F
i
xed the
M
P
I re
c
ogniti
o
n str
i
n
g
in g_tune_pme
commit
|
commitdiff
|
tree
2013-01-22
Carsten Kutzner
M
oved a few comments b
a
ck in
t
o
posit
i
on
commit
|
commitdiff
|
tree
2013-01-17
Carsten Kutz
n
er
Added note
a
bout make_edi a
n
d flooding
i
n ED
p
aragraph
commit
|
commitdiff
|
tree
2013-01-16
C
a
rsten Kutzner
Made g_tune
_
pme
work correctl
y
ag
a
in wit
h
thread-MP
I
.
.
.
commit
|
commitdiff
|
tree
2013-01-14
Carsten Kutzner
Essential dynamic
s
output file now in
.
xvg for
m
a
t
commit
|
commitdiff
|
tree
2012-12-20
Carsten Kutzner
Sm
a
ll fix for g_tune_
p
me
commit
|
commitdiff
|
tree
2012-12-20
Carst
e
n Kutzner
Essen
t
ial
dynamics: fixed restart
s
when
ED g
r
oup has
.
.
.
commit
|
commitdiff
|
tree
2012-11-06
Carsten Kutzner
Made g_tun
e
_pm
e
wor
k
correctly when ir->init_
s
tep > 0
commit
|
commitdiff
|
tree
2012-10-16
C
ar
s
ten Kutzner
Made g_t
u
n
e_pme read
(ns/day) from 4
.
6 md
.
log outp
u
t
.
.
.
commit
|
commitdiff
|
tree
2012-10-16
C
ar
s
ten K
u
t
z
n
er
Remo
v
ed obsolete hint in error
m
e
ssage
.
commit
|
commitdiff
|
tree
2012-08-07
C
a
rs
t
en Kutzner
Fixed essentia
l
d
y
namic
s
/ flooding group P
B
C serial
commit
|
commitdiff
|
tree
2012-08-06
Carsten Kutz
n
er
F
i
xed ca
l
culation of pro
j
ection for STAR and/
o
r
S
ORI
commit
|
commitdiff
|
tree
2012-08-06
C
arsten Kutzner
A
dded comment i
n
get_
s
tructure about whic
h
struct
u
res
.
.
.
commit
|
commitdiff
|
tree
2012-08-03
Carsten Kutzner
Fixed segv in
e
ss
e
ntial dynamics module
commit
|
commitdiff
|
tree
2012-07-06
Carsten Kutzner
E
nforce
d
rotat
i
on: PB
C
/
r
est
a
rt fi
x
commit
|
commitdiff
|
tree
2012-06-11
C
arsten Kutzner
Small
fix f
o
r g_tun
e
_pme
commit
|
commitdiff
|
tree
2012-05-23
Carsten Kutzner
R
evised
g_tune_pme
commit
|
commitdiff
|
tree
2012-03-09
C
a
rsten Kutzner
Merge "
I
mproved w
a
rning
note with DD and periodic m
o
lecules
.
.
.
commit
|
commitdiff
|
tree
2012-01-23
Carsten Kutz
n
er
N
e
w
t
ool that e
x
tracts dye
dynamics from traje
c
to
r
i
e
s
commit
|
commitdiff
|
tree
2011-12-20
Cars
t
en
Kutzner
Adde
d
-dhdl
t
o
tpr file list, fi
x
es
#
855
commit
|
commitdiff
|
tree
2011-12-19
C
a
rs
t
en Kutzner
Enforce
d
rotation
commit
|
commitdiff
|
tree
2011-11-22
Carsten Ku
t
zner
Actually -cpi and -bcpo
must not be identi
c
al
commit
|
commitdiff
|
tree
2011-10-31
Carsten Kut
z
ne
r
F
i
x
e
d bug #830
(segv i
n
d
o_dssp)
commit
|
commitdiff
|
tree
2011-08-31
Carsten Kutzner
Remove segv i
n
xp
m
2ps, fixes #
6
11
commit
|
commitdiff
|
tree
2011-08-26
Carsten Kutzn
e
r
Rem
o
ve se
g
v
in xpm2ps, fixes
#
6
1
1
commit
|
commitdiff
|
tree
2011-08-25
Carsten Kutzner
Ins
t
ea
d
of a
seg
v
, mdrun now g
i
ves an erro
r
msg if
.
.
.
commit
|
commitdiff
|
tree
2011-08-02
Ca
r
sten Kutzner
T
ypo
.
commit
|
commitdiff
|
tree
2011-07-29
Carsten
K
utzner
Fi
x
ed calcu
l
atio
n
of m
a
x a
n
d min numb
e
r of
PM
E
-only
.
.
.
commit
|
commitdiff
|
tree
2011-07-11
Car
s
ten Kutzner
Removed old-fashioned MP
E
logging code
commit
|
commitdiff
|
tree
2011-07-11
Ca
r
sten Kut
z
ne
r
A
d
d
ed two missing hea
d
ers
commit
|
commitdiff
|
tree
2011-07-06
C
a
rsten Kutzner
Added g
l
obsig
.
h t
o
inc
l
ude/t
y
pes/
M
ake
f
i
le
.
a
m
commit
|
commitdiff
|
tree
2011-05-30
Carsten Kutzner
Floo
d
ing as h
a
r
m
.
restraint: Abort when origin position
.
.
.
commit
|
commitdiff
|
tree
2011-03-30
Carsten Kutzner
Checks for
z
ero-mass atom
s
in ED,
be
t
t
e
r
or
d
ering of
.
.
.
commit
|
commitdiff
|
tree
2011-03-03
C
arsten Ku
t
z
n
er
F
ixed wrong
e
rror mes
s
age when using floo
d
ing
c
ode
.
.
.
commit
|
commitdiff
|
tree
2011-03-01
C
a
r
sten Kutzn
e
r
Fixed bug
#
714: deprec
a
ted str
u
cture in gettimeofda
y
commit
|
commitdiff
|
tree
2011-02-25
C
a
rsten Kutzn
e
r
Corrected output of a wa
r
ning
m
essage
.
commit
|
commitdiff
|
tree
2011-02-25
Carste
n
Kut
z
ner
A
d
d
e
d the
-fix option to g_tune_pme for tuning of rcoul
o
m
b
.
.
.
commit
|
commitdiff
|
tree
2011-02-17
C
a
rs
t
e
n Kutzne
r
Enforced rotation:
fi
x
compil
e
r warning
commit
|
commitdiff
|
tree
2011-02-16
Ca
r
st
e
n
Kutzner
Merge branch '
r
elease
-
4-5-pat
c
hes
'
commit
|
commitdiff
|
tree
2011-02-16
Ca
r
st
e
n Kutz
n
er
Merg
e
branch 'release-4-5-pa
t
ches' of git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2011-02-16
Carsten Kutzner
F
i
x
ed
i
nt ov
e
rf
l
ow happening in genio
n
when number
.
.
.
commit
|
commitdiff
|
tree
2011-01-13
Carsten
Kutzner
Enforced ro
t
ation: added fit
t
y
p
e 'potent
i
al'
commit
|
commitdiff
|
tree
2011-01-04
Carsten Kutzner
Merge branch 'rel
e
ase-4
-
5
-patches'
commit
|
commitdiff
|
tree
2010-12-02
Carsten Kutzner
Merge branch 'rele
a
s
e
-
4-5-p
a
tches'
commit
|
commitdiff
|
tree
2010-11-30
Carsten Kutzner
Merge branch 'maste
r
' of gi
t
.
gromacs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2010-11-26
Carsten Kutzn
e
r
E
n
forced rotation: fixed torque calculation for FLEX
.
.
.
commit
|
commitdiff
|
tree
2010-11-23
C
a
r
ste
n
K
utzner
M
erge branch
'm
a
st
e
r' of git
.
gromacs
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2010-11-23
C
a
rsten Kutzner
E
nforced r
o
tation: code cleanup
commit
|
commitdiff
|
tree
2010-11-18
Carsten Kutzner
B
e
tter description of rotation op
t
io
n
s
commit
|
commitdiff
|
tree
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