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Add tip4pew parameters to oplsaa.ff
2014-12-09
Cars
t
en Kutzner
Ma
k
e tune_p
m
e un
d
erstand th
e
"-
n
steps" op
t
ion
.
Fixes
.
.
.
commit
|
commitdiff
|
tree
2014-12-08
Carsten Kut
z
ner
Fixed
a typo in the ma
n
ual
.
commit
|
commitdiff
|
tree
2014-11-12
Carsten Kutzner
Updated some
.
mdp file variable
s
to us
e
"-" in
s
t
ead
.
.
.
commit
|
commitdiff
|
tree
2014-10-20
Carste
n
K
u
tzner
Fix
o
rder of ED/swap blocks during
c
heckpoint
r
eading
.
commit
|
commitdiff
|
tree
2014-10-01
Carsten Kutzner
Allow gmx tun
e
_pme
t
o skip th
e
ch
e
c
k
f
or command-line
.
.
.
commit
|
commitdiff
|
tree
2014-08-15
Carsten K
u
tzner
Fixed ou
t
put of
e
igenvalues
in
g_co
v
ar
.
Fi
x
es #15
7
5
commit
|
commitdiff
|
tree
2014-06-27
C
a
rsten Kutzner
Remov
e
obsolete pull-geometry op
t
ion 'position' from
.
.
.
commit
|
commitdiff
|
tree
2014-04-10
Carsten Kutzner
Re-use gmx_w
i
thin_t
o
l from math/utilities instead of
.
.
.
commit
|
commitdiff
|
tree
2014-03-31
Carste
n
Kut
z
ner
Fix documentation of swap/enums
.
h
commit
|
commitdiff
|
tree
2014-03-28
Carst
e
n Kutzner
F
i
x
d
ocumentation issues for in
t
eractive MD module
.
commit
|
commitdiff
|
tree
2014-03-26
Carsten Kutzner
Documentation h
o
use-k
e
eping in file swap
c
oords
.
c
commit
|
commitdiff
|
tree
2014-03-14
Ca
r
s
ten
K
u
tz
n
er
Avoid cross p
r
o
d
uct wi
t
h zero vector in rotationa
l
.
.
.
commit
|
commitdiff
|
tree
2014-03-14
C
a
rsten Kutzner
The va
n
der
Waals radius
m
ust equal
t
he Cou
l
omb radius
.
.
.
commit
|
commitdiff
|
tree
2014-02-16
Carsten Kut
z
ner
Small en
h
a
nce
m
ent
of compu
t
a
t
ional electrophysiology
.
.
.
commit
|
commitdiff
|
tree
2014-01-28
Carsten Kutzne
r
Allow
f
or "comp
u
tati
o
nal electrophysi
o
logy" s
i
mula
t
io
n
s
.
.
.
commit
|
commitdiff
|
tree
2014-01-13
C
arsten Kutzner
Move
pul
l
c
o
de to s
e
parate subdirecto
r
y
commit
|
commitdiff
|
tree
2014-01-11
C
arsten
Kutzner
Move essential dynamics / floo
d
ing cod
e
t
o
sepa
r
ate
.
.
.
commit
|
commitdiff
|
tree
2014-01-10
C
a
rsten Kutzner
Read essent
i
al dynamics data from chec
k
point at correct
.
.
.
commit
|
commitdiff
|
tree
2014-01-05
C
a
r
sten Kutzner
Rem
o
ved
a
fe
w
typ
o
s in
three German quote
s
.
commit
|
commitdiff
|
tree
2013-12-26
C
a
r
sten Kutzner
Pass on default value
o
f radstep i
n
make_edi
commit
|
commitdiff
|
tree
2013-12-25
C
arsten Kutzner
Essential dynami
c
s
:
move bNeed
D
oEdsam eval
u
ation
t
o
.
.
.
commit
|
commitdiff
|
tree
2013-12-23
Carsten
K
utzner
Fixed essential dynamics (ED) continuat
i
on from
.
c
pt
.
.
.
commit
|
commitdiff
|
tree
2013-08-01
Carsten
Ku
t
zner
Proper
l
y finalize MPI on
m
d
run -vers
i
o
n
.
Fixes #
1
313
commit
|
commitdiff
|
tree
2013-06-26
C
a
rsten Ku
t
zner
Fix
e
d -npstr
i
n
g
command line argu
m
ent
in g_tune_pme
commit
|
commitdiff
|
tree
2013-05-28
C
a
rs
t
en Kutzner
F
ixe
d
c
alculation o
f
slab buff
e
r s
i
ze for flexible
.
.
.
commit
|
commitdiff
|
tree
2013-05-28
Carsten
Kut
z
ner
Fix
f
or
a
r
a
re
c
ondi
t
i
o
n in flexible rotati
o
n pot
e
ntials
.
commit
|
commitdiff
|
tree
2013-05-27
Carsten Kutz
n
e
r
Code cl
e
a
n
up
i
n enforced rotation module, rem
o
ve warni
n
gs
.
commit
|
commitdiff
|
tree
2013-05-16
Carst
e
n Kutzne
r
C
ho
o
se the P
B
C image
o
f each rota
t
i
on
g
r
oup
atom
d
epending
commit
|
commitdiff
|
tree
2013-04-29
Cars
t
en
Kutz
n
er
Eva
l
u
ate enforced rotation potenial with Verlet, fixes
.
.
.
commit
|
commitdiff
|
tree
2013-03-08
Carsten Kutzner
Essenti
a
l
dyna
m
ics: fi
x
ed legend
in ED
.
xvg o
u
tput
.
.
.
commit
|
commitdiff
|
tree
2013-02-18
Carste
n
Kutzner
Made g_tune_
p
me work w
i
th
4
.
6 if user sets "-p" c
o
mmand
.
.
.
commit
|
commitdiff
|
tree
2013-02-13
Carsten K
u
tzner
Fixed the MPI
r
ecog
n
ition string in g_tun
e
_pme
commit
|
commitdiff
|
tree
2013-01-22
C
arsten Kutzner
Moved a few comments back into position
commit
|
commitdiff
|
tree
2013-01-17
C
a
rsten Kutzner
Added
n
o
t
e
a
bo
u
t
m
ake_edi and flooding in ED paragraph
commit
|
commitdiff
|
tree
2013-01-16
Carsten Kutzner
M
a
d
e
g_tune
_
pme work correctly again with t
h
read-MPI
.
.
.
commit
|
commitdiff
|
tree
2013-01-14
Cars
t
en Kutzner
Essential dynamics out
p
ut file now in
.
x
vg format
commit
|
commitdiff
|
tree
2012-12-20
Carsten Kutzner
Smal
l
f
i
x
for g_t
u
ne_pme
commit
|
commitdiff
|
tree
2012-12-20
Carsten Kutzner
Essential dynam
i
c
s: fixed res
t
arts w
h
e
n E
D
group has
.
.
.
commit
|
commitdiff
|
tree
2012-11-06
Ca
r
sten Kutzner
Ma
d
e g_tune_pme work correctly w
h
e
n
ir->init_step
> 0
commit
|
commitdiff
|
tree
2012-10-16
Carsten Kutzner
Made g_tune_
p
me re
a
d (ns/day) from 4
.
6
md
.
log ou
t
put
.
.
.
commit
|
commitdiff
|
tree
2012-10-16
C
arsten K
u
tzner
Removed obso
l
ete hint
in error
message
.
commit
|
commitdiff
|
tree
2012-08-07
Carste
n
Kutzner
Fixed es
s
ential
d
ynamics
/
f
loodin
g
g
r
oup PBC serial
commit
|
commitdiff
|
tree
2012-08-06
Carsten Kutz
n
er
Fix
e
d calculation of
projection for STAR and/or
S
OR
I
commit
|
commitdiff
|
tree
2012-08-06
Car
s
ten Kutzner
Added c
o
mment in g
e
t_structure ab
o
ut which
s
tructur
e
s
.
.
.
commit
|
commitdiff
|
tree
2012-08-03
Cars
t
en Kutzner
Fixed segv in essential dyn
a
mi
c
s
m
od
u
le
commit
|
commitdiff
|
tree
2012-07-06
Carsten
Kutzner
Enfo
r
ced rota
t
i
on: P
B
C/restart fix
commit
|
commitdiff
|
tree
2012-06-11
Carst
e
n Kutz
n
er
S
m
all fix for g_t
u
ne_
p
me
commit
|
commitdiff
|
tree
2012-05-23
Carsten Ku
t
zner
Revis
e
d g_tune_pme
commit
|
commitdiff
|
tree
2012-03-09
Carsten Kutzne
r
Merge "Im
p
roved warnin
g
note wit
h
DD and periodic
m
o
le
c
ules
.
.
.
commit
|
commitdiff
|
tree
2012-01-23
C
ars
t
en Kut
z
ne
r
New tool th
a
t extracts d
y
e
dyna
m
ics from tr
a
j
ecto
r
ie
s
commit
|
commitdiff
|
tree
2011-12-20
Carsten K
u
tzn
e
r
Added
-
dhdl t
o
tpr file l
i
st, fix
e
s #
8
55
commit
|
commitdiff
|
tree
2011-12-19
Carsten Ku
t
zne
r
Enforced
r
otation
commit
|
commitdiff
|
tree
2011-11-22
Carste
n
Kutzner
Actua
l
ly -cpi and -bcpo m
u
st no
t
be identical
commit
|
commitdiff
|
tree
2011-10-31
Ca
r
sten Kut
z
ner
Fixed
b
ug #8
3
0 (segv in do_dssp
)
commit
|
commitdiff
|
tree
2011-08-31
Carsten Kut
z
n
er
Re
m
ove segv
in xpm2ps, fixes #611
commit
|
commitdiff
|
tree
2011-08-26
C
arsten Kutzner
R
e
move segv
i
n xpm2ps,
fixes #611
commit
|
commitdiff
|
tree
2011-08-25
Carst
e
n Kutzner
I
ns
t
ead of a segv, mdrun
now giv
e
s an
e
rror msg if
.
.
.
commit
|
commitdiff
|
tree
2011-08-02
Car
s
ten
Kutzner
Typo
.
commit
|
commitdiff
|
tree
2011-07-29
C
a
rsten Kutzner
Fixed calculatio
n
of max
a
n
d mi
n
number of PM
E
-onl
y
.
.
.
commit
|
commitdiff
|
tree
2011-07-11
C
a
rsten Kut
z
ner
Re
m
oved ol
d
-fashioned
MPE loggin
g
code
commit
|
commitdiff
|
tree
2011-07-11
C
arsten Ku
t
zner
Added two mi
s
sing headers
commit
|
commitdiff
|
tree
2011-07-06
Carsten Kutzner
A
dde
d
globsig
.
h
t
o
i
nclude/
t
ypes/Make
f
ile
.
a
m
commit
|
commitdiff
|
tree
2011-05-30
Carsten Kutzner
Flo
o
ding
as harm
.
restra
i
nt
:
Abort whe
n
origin p
o
si
t
ion
.
.
.
commit
|
commitdiff
|
tree
2011-03-30
Carsten Kutzner
C
hecks for zero-mass atom
s
in ED, better ordering of
.
.
.
commit
|
commitdiff
|
tree
2011-03-03
Carsten Ku
t
zner
Fixed wrong error mes
s
age when using flooding
c
ode
.
.
.
commit
|
commitdiff
|
tree
2011-03-01
Carsten Kutzner
Fixed bu
g
#714: deprecated
str
u
ctur
e
in ge
t
t
imeofday
commit
|
commitdiff
|
tree
2011-02-25
Carste
n
Kut
z
ner
Correcte
d
o
utput of
a war
n
ing message
.
commit
|
commitdiff
|
tree
2011-02-25
C
a
rste
n
Kutzner
Added
t
he -fix option to g
_
tune
_
pme for tuning of rcoulomb
.
.
.
commit
|
commitdiff
|
tree
2011-02-17
Carsten Ku
t
zner
Enforced rotation: fi
x
compiler wa
r
ning
commit
|
commitdiff
|
tree
2011-02-16
Car
s
ten Kutzner
Merge
b
r
a
n
ch
'release-4-5-patc
h
es'
commit
|
commitdiff
|
tree
2011-02-16
C
arsten K
u
tzner
Merge
b
ranch 'r
e
lease-
4
-
5-patches' of git
.
gromacs
.
o
rg
.
.
.
commit
|
commitdiff
|
tree
2011-02-16
Carst
e
n
Kut
z
ner
F
ixed
in
t
overflo
w
h
a
ppen
i
ng in genion when n
u
mbe
r
.
.
.
commit
|
commitdiff
|
tree
2011-01-13
Carsten Kutzner
Enforced rotati
o
n: added fit ty
p
e
'potential'
commit
|
commitdiff
|
tree
2011-01-04
C
a
r
sten K
u
tzne
r
M
e
rge branc
h
'release-4-5
-
patch
e
s'
commit
|
commitdiff
|
tree
2010-12-02
Carsten
Kutzner
M
e
r
ge branch 'release-
4
-5
-
p
a
tc
h
es'
commit
|
commitdiff
|
tree
2010-11-30
C
arsten Kutzner
M
e
rge branch
'master' o
f
g
i
t
.
g
r
omacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-11-26
Carsten Kutzner
Enf
o
rced r
o
ta
t
ion: fix
e
d t
o
rque calcula
t
i
o
n for FLEX
.
.
.
commit
|
commitdiff
|
tree
2010-11-23
Carst
e
n Kutzner
Merg
e
b
r
anch
'
m
aster' of git
.
gromac
s
.
org:gro
m
a
c
s
commit
|
commitdiff
|
tree
2010-11-23
Ca
r
st
e
n Kut
z
ner
E
n
forc
e
d rotation: code cleanup
commit
|
commitdiff
|
tree
2010-11-18
Carst
e
n K
u
tzne
r
Bet
t
er descriptio
n
of ro
t
a
t
ion options
commit
|
commitdiff
|
tree
2010-11-17
C
arsten Kut
z
ne
r
R
emoved unn
e
cessary include
commit
|
commitdiff
|
tree
2010-11-17
Carsten Kutzner
Merge branch
'
r
otation'
commit
|
commitdiff
|
tree
2010-11-17
Car
s
te
n
Kut
z
n
er
M
erge branc
h
're
l
ease-
4
-5-patches'
commit
|
commitdiff
|
tree
2010-11-15
C
a
rsten Kutzner
Merge branch 'rota
t
ion-4-5' in
t
o
rotation
commit
|
commitdiff
|
tree
2010-11-15
Carsten
K
utz
n
er
Enforced rotation: defin
e
Ga
u
ss
i
an norm
commit
|
commitdiff
|
tree
2010-11-15
C
a
rsten Ku
t
z
n
e
r
Merge
b
ranch 'r
o
tation-4-5' in
t
o rota
t
ion
commit
|
commitdiff
|
tree
2010-11-15
Cars
t
en Kut
z
ner
Enfo
r
ced rotation: use t
h
e right tpx_version
commit
|
commitdiff
|
tree
2010-11-15
Cars
t
en Kutzner
Enfo
r
ced rot
a
tion: s
e
t the ri
g
ht t
p
x_vers
i
on
commit
|
commitdiff
|
tree
2010-11-15
Carsten Kutzner
Merge branch
'releas
e
-4-5-patches' into rotatio
n
-4-5
commit
|
commitdiff
|
tree
2010-11-08
Carsten Kut
z
ner
M
erg
e
branch 'master' into rotation
commit
|
commitdiff
|
tree
2010-11-08
C
a
r
sten
K
utzner
Merge b
r
anch 'rotat
i
o
n
-
4
-5' in
t
o rotation
commit
|
commitdiff
|
tree
2010-11-08
Carste
n
K
utzner
Enfor
c
ed
rotatin: Pu
t
in
c
h
eck f
o
r
a
c
os v
a
l
u
e
; enhanced
.
.
.
commit
|
commitdiff
|
tree
2010-11-08
Carsten Ku
t
zner
Merge
b
r
an
c
h 'r
e
lease-4-5-p
a
t
c
h
e
s'
i
n
t
o r
o
tatio
n
-4-5
commit
|
commitdiff
|
tree
2010-11-05
Carsten Kutzn
e
r
M
e
r
g
e br
a
nc
h
'r
o
tation-4-5' into rotation
commit
|
commitdiff
|
tree
2010-11-05
C
arsten Kut
z
ner
Fl
e
xible
R
MSD f
i
tting i
s
now o
p
tional
l
y
mass-weighted
commit
|
commitdiff
|
tree
2010-11-05
Cars
t
en Kut
z
ne
r
P
r
int warning when ref
e
re
n
c
e
file is s
e
t b
u
t could
.
.
.
commit
|
commitdiff
|
tree
2010-11-05
Carsten Kutzner
Merge branch
'release-4-5-patches' i
n
to rot
a
tion-
4
-5
commit
|
commitdiff
|
tree
2010-11-04
Carst
e
n Kutzner
Merge
bran
c
h 'r
o
ta
t
ion
-
4-5
'
in
t
o rotation
commit
|
commitdiff
|
tree
2010-11-04
Ca
r
sten Kutzner
Doxyg
e
n comment for dd_mak
e
_
local_rotation
_
g
r
oups
commit
|
commitdiff
|
tree
2010-11-04
C
a
r
s
t
en Kutzner
Merge bran
c
h 'maste
r
' into rotati
o
n
commit
|
commitdiff
|
tree
next