repo.or.cz
/
gromacs.git
/
search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
log
|
graphiclog1
|
graphiclog2
|
commit
|
commitdiff
|
tree
|
refs
|
edit
|
fork
first
·
prev
·
next
Moved pull initialization back to mdrunner
2016-03-18
Cars
t
en Kutzner
Clarifie
d
license t
e
x
t
in
t
h
e
.
tex manual
commit
|
commitdiff
|
tree
2016-03-17
Ca
r
sten Kutzner
Fi
x
me
m
bed initial
i
zation
commit
|
commitdiff
|
tree
2016-02-18
C
a
r
s
te
n
Kutzn
e
r
Small update to reference manu
a
l
commit
|
commitdiff
|
tree
2016-02-16
Cars
t
en Kutzner
Changed norm(
.
.
.
) > 0 condition to
n
orm2(
.
.
.
) > 0 in
.
.
.
commit
|
commitdiff
|
tree
2016-02-16
Carsten Kutzner
Improv
e
d/e
n
larged Fig
.
4
.
9 in manual for b
e
tter readability
commit
|
commitdiff
|
tree
2016-01-20
Ca
r
s
t
en Kutzn
e
r
Made
g
_tu
n
e_pm
e
work with -cpi -de
f
fnm combinat
i
on
commit
|
commitdiff
|
tree
2015-11-17
C
arsten Kutzner
Fixed -
n
pstri
n
g
com
m
and line argument i
n
gmx
t
une_pme
commit
|
commitdiff
|
tree
2015-11-13
C
ars
t
en Kutzner
Ion/
w
ater
positi
o
n swapping f
o
r
multiple i
o
n types
.
.
.
commit
|
commitdiff
|
tree
2015-10-12
C
arste
n
Kutzner
Describe
d
the c
o
m
putational
electr
o
physiology
.
mdp
.
.
.
commit
|
commitdiff
|
tree
2015-10-07
Carsten Kutz
n
er
E
x
tra o
p
tions
f
or computat
i
ona
l
electro
p
hy
s
iolo
g
y
.
commit
|
commitdiff
|
tree
2015-10-07
Ca
r
st
e
n
K
utzner
Code cleanup
i
n
swa
p
c
o
o
rds
.
c
pp
commit
|
commitdiff
|
tree
2015-10-02
Carst
e
n Kutzn
e
r
Fixed a bug
i
n computat
i
onal
e
lectrophys
i
olo
g
y
w
i
th DD
commit
|
commitdiff
|
tree
2015-07-15
C
arsten Kutzner
Remov
e
d
i
nformation
a
bout ob
s
ol
e
te
.
edo file format
commit
|
commitdiff
|
tree
2014-12-09
Carste
n
K
utzner
M
a
ke tune
_
pme un
d
e
r
stand t
h
e
"
-nsteps" option
.
Fixes
.
.
.
commit
|
commitdiff
|
tree
2014-12-08
C
arste
n
Kutzner
Fixed a typo in the manu
a
l
.
commit
|
commitdiff
|
tree
2014-11-12
Carsten Kutzner
Updat
e
d s
o
m
e
.
md
p
file
v
ariables to u
s
e "-" instead
.
.
.
commit
|
commitdiff
|
tree
2014-10-20
Carst
e
n
K
utzn
e
r
Fix order o
f
ED/swap blocks dur
i
ng checkpoi
n
t reading
.
commit
|
commitdiff
|
tree
2014-10-01
Ca
r
sten Kutz
n
er
Allow gmx
tune_pme
to skip
th
e
check f
o
r command-
l
ine
.
.
.
commit
|
commitdiff
|
tree
2014-08-15
Carsten Kutzner
Fi
x
ed output of eigenvalues in
g_cov
a
r
.
Fixes #1575
commit
|
commitdiff
|
tree
2014-06-27
C
a
rsten Kutzner
Remove obsolete pull-geometry optio
n
'position
'
from
.
.
.
commit
|
commitdiff
|
tree
2014-04-10
Carste
n
K
u
tzne
r
Re-use gmx_within_tol from math/u
t
i
lities
instead of
.
.
.
commit
|
commitdiff
|
tree
2014-03-31
Carsten
Kutzner
Fix documentat
i
o
n
of swap/enums
.
h
commit
|
commitdiff
|
tree
2014-03-28
Carsten
Kutzner
Fi
x
d
ocumentation issues for inter
a
ctive MD mo
d
ule
.
commit
|
commitdiff
|
tree
2014-03-26
C
arsten Kutzner
D
o
cumentation
hous
e
-keeping i
n
file swapco
o
r
d
s
.
c
commit
|
commitdiff
|
tree
2014-03-14
Carsten
Kutzner
Avoid c
r
oss
p
roduct with
z
ero vecto
r
in
rota
t
ional
.
.
.
commit
|
commitdiff
|
tree
2014-03-14
Carst
e
n Kut
z
ner
T
he v
a
n der Waals radius
m
u
st equal
the Coulomb r
a
dius
.
.
.
commit
|
commitdiff
|
tree
2014-02-16
Cars
t
en Kutzner
Small enhancement o
f
co
m
putat
i
onal
electr
o
physiology
.
.
.
commit
|
commitdiff
|
tree
2014-01-28
Carsten
Kutzner
Allow for "computational e
l
ectrophysiology" si
m
u
la
t
io
n
s
.
.
.
commit
|
commitdiff
|
tree
2014-01-13
Carsten Kutzner
M
o
v
e
p
ull
code
to separate subdirect
o
ry
commit
|
commitdiff
|
tree
2014-01-11
Carste
n
K
u
tzner
M
o
ve
e
s
s
e
ntial
dyna
m
ics / flood
i
ng c
o
de t
o
separate
.
.
.
commit
|
commitdiff
|
tree
2014-01-10
Carsten Kutzne
r
Read essen
t
ial dynamics d
a
ta fro
m
checkpoint at correct
.
.
.
commit
|
commitdiff
|
tree
2014-01-05
Ca
r
sten K
u
tzn
e
r
Removed a
few typ
o
s
in thre
e
G
e
r
m
a
n
q
uotes
.
commit
|
commitdiff
|
tree
2013-12-26
Carste
n
Kutzner
Pass o
n
default value of rad
s
tep in make_edi
commit
|
commitdiff
|
tree
2013-12-25
Ca
r
sten Kutzner
Essential dynamics: move bN
e
edDoEdsam e
v
aluat
i
on
to
.
.
.
commit
|
commitdiff
|
tree
2013-12-23
Carsten Kutzner
Fixed
e
ssential dynamics
(
ED) continuation from
.
cpt
.
.
.
commit
|
commitdiff
|
tree
2013-08-01
Carste
n
Kutzner
Prop
e
rly finali
z
e MPI on
mdrun -version
.
Fixes
#131
3
commit
|
commitdiff
|
tree
2013-06-26
C
a
rst
e
n Kut
z
ner
F
i
xed
-
npstring
c
ommand li
n
e argumen
t
in
g
_t
u
n
e
_pm
e
commit
|
commitdiff
|
tree
2013-05-28
Carsten Kutzne
r
F
ix
e
d calculation o
f
slab buffer size for f
l
e
x
i
b
le
.
.
.
commit
|
commitdiff
|
tree
2013-05-28
Car
s
ten Kut
z
ner
Fix
fo
r
a
rare con
d
ition in flexible rot
a
t
i
o
n
potenti
a
ls
.
commit
|
commitdiff
|
tree
2013-05-27
Carsten Kutzner
Code c
l
e
anup in e
n
fo
r
ced rotation
m
odule, remove warning
s
.
commit
|
commitdiff
|
tree
2013-05-16
Ca
r
sten Kutzn
e
r
Choose the PBC
i
mage of each ro
t
ati
o
n
group atom depend
i
ng
commit
|
commitdiff
|
tree
2013-04-29
Car
s
ten
Kutzne
r
Evaluate e
n
forced rotation potenia
l
with Ve
r
let, fixes
.
.
.
commit
|
commitdiff
|
tree
2013-03-08
Carsten Kutzner
Es
s
e
n
tial dynamics: fixed le
g
end in ED
.
x
v
g output
.
.
.
commit
|
commitdiff
|
tree
2013-02-18
Ca
r
s
t
en Kutzner
Made g_tune_pme
w
ork with 4
.
6 if user
sets "
-
p" command
.
.
.
commit
|
commitdiff
|
tree
2013-02-13
C
a
rsten Kutzner
Fixed the MP
I
r
e
c
ognition
s
tring in g
_
tune_pme
commit
|
commitdiff
|
tree
2013-01-22
C
a
rsten Kutzner
Mov
e
d
a f
e
w c
o
m
m
ents back into position
commit
|
commitdiff
|
tree
2013-01-17
Carste
n
K
utz
n
er
Added note
about mak
e
_edi and f
l
ood
i
ng in ED paragraph
commit
|
commitdiff
|
tree
2013-01-16
Carst
e
n
Ku
t
zner
Made g_tun
e
_pme work correctly aga
i
n
with thread-MPI
.
.
.
commit
|
commitdiff
|
tree
2013-01-14
Ca
r
sten Kutzner
Essential dynam
i
cs
o
u
tput f
i
le now in
.
xvg form
a
t
commit
|
commitdiff
|
tree
2012-12-20
C
a
rsten Kutzner
Small fix for
g
_tune_pme
commit
|
commitdiff
|
tree
2012-12-20
Carste
n
Kutz
n
e
r
E
ssential dynami
c
s:
f
ixed
restarts when ED group
h
as
.
.
.
commit
|
commitdiff
|
tree
2012-11-06
C
arsten
K
utzner
Ma
d
e g_tune_
p
me work
c
orrectly when
ir->
i
n
i
t_step
> 0
commit
|
commitdiff
|
tree
2012-10-16
Carsten Kut
z
ner
Made
g_tune_pme rea
d
(ns/day) from 4
.
6 md
.
log ou
t
put
.
.
.
commit
|
commitdiff
|
tree
2012-10-16
Ca
r
sten K
u
tzn
e
r
R
e
moved ob
s
o
lete hint in error message
.
commit
|
commitdiff
|
tree
2012-08-07
Carsten
K
u
t
zne
r
Fixed
e
sse
n
tial dynamics /
flooding
g
r
o
up PBC se
r
ial
commit
|
commitdiff
|
tree
2012-08-06
Carste
n
Kutzner
Fixed ca
l
culation of pr
o
jection f
o
r STAR and/or SORI
commit
|
commitdiff
|
tree
2012-08-06
C
a
rsten Kutzner
Added comm
e
nt in get_
s
truc
t
u
re about
which
structures
.
.
.
commit
|
commitdiff
|
tree
2012-08-03
Ca
r
sten
K
ut
z
ner
Fixed segv i
n
essent
i
al
dynamics
modul
e
commit
|
commitdiff
|
tree
2012-07-06
Carsten
Kutzne
r
E
n
forced rotation: PBC/restart fix
commit
|
commitdiff
|
tree
2012-06-11
Carsten Kutzner
Small f
i
x for
g
_tune
_
pme
commit
|
commitdiff
|
tree
2012-05-23
C
arsten Kutzn
e
r
Revised g_t
u
ne_pm
e
commit
|
commitdiff
|
tree
2012-03-09
C
a
rs
t
en
K
utzner
Merge "Improved warning note with DD and periodic m
o
lecules
.
.
.
commit
|
commitdiff
|
tree
2012-01-23
C
a
r
sten Kutzner
N
ew tool that extract
s
dye dy
n
amics
f
rom trajecto
r
ies
commit
|
commitdiff
|
tree
2011-12-20
Carst
e
n Kutzner
A
d
ded -dhdl
t
o
tpr file list, f
i
x
es
#
855
commit
|
commitdiff
|
tree
2011-12-19
Carsten Kutzner
Enfo
r
ced
r
ot
a
t
i
on
commit
|
commitdiff
|
tree
2011-11-22
Carsten Kutzner
Actually -cpi and -bcpo
m
u
s
t not be i
d
ent
i
c
a
l
commit
|
commitdiff
|
tree
2011-10-31
Carst
e
n Kutzner
F
ixed bu
g
#
8
30
(
seg
v
in
d
o_dssp
)
commit
|
commitdiff
|
tree
2011-08-31
Ca
r
sten Ku
t
zner
Remove se
g
v in
xpm2p
s
, fixes
#611
commit
|
commitdiff
|
tree
2011-08-26
Carste
n
Ku
t
zn
e
r
Remove se
g
v
i
n
x
pm2ps, fixes
#
611
commit
|
commitdiff
|
tree
2011-08-25
Carsten
K
utzner
Instead
of a segv, md
r
un now
g
ives an
e
rror msg if
.
.
.
commit
|
commitdiff
|
tree
2011-08-02
Carsten Kutzner
Typo
.
commit
|
commitdiff
|
tree
2011-07-29
Carsten Kutzner
Fixed calculation
of m
a
x and
m
in number
of PME-only
.
.
.
commit
|
commitdiff
|
tree
2011-07-11
Carsten Kutzner
Removed o
l
d
-fashion
e
d MPE logg
i
ng c
o
d
e
commit
|
commitdiff
|
tree
2011-07-11
Car
s
t
en
K
utzner
Added two missi
n
g
headers
commit
|
commitdiff
|
tree
2011-07-06
Carsten Kutzner
Ad
d
e
d
g
l
obsig
.
h to inclu
d
e/types/M
a
kefile
.
am
commit
|
commitdiff
|
tree
2011-05-30
Ca
r
st
e
n Kutzner
Floodi
n
g as
harm
.
restraint: Abor
t
when origin posit
i
on
.
.
.
commit
|
commitdiff
|
tree
2011-03-30
Ca
r
sten
Kutzn
e
r
C
hecks f
o
r zero-mass atoms in E
D
, better ordering
o
f
.
.
.
commit
|
commitdiff
|
tree
2011-03-03
Cars
t
en
K
utzner
Fix
e
d
w
rong error message whe
n
using
f
l
ood
i
ng code
.
.
.
commit
|
commitdiff
|
tree
2011-03-01
C
a
rs
t
en
K
ut
z
ner
Fixed bug #71
4
:
dep
r
e
c
ated struct
u
re
in get
t
imeofday
commit
|
commitdiff
|
tree
2011-02-25
Carsten Kutzner
Cor
r
e
c
ted output of a wa
r
ning m
e
s
s
age
.
commit
|
commitdiff
|
tree
2011-02-25
Carsten Kutzner
Added t
h
e -fix
option to g_
t
une_pme for t
u
ning of rco
u
lomb
.
.
.
commit
|
commitdiff
|
tree
2011-02-17
Carsten Kutzner
Enforced rotatio
n
: fix compil
e
r warning
commit
|
commitdiff
|
tree
2011-02-16
C
arste
n
Kut
z
ner
M
e
rge branch
'
release-
4
-5-
p
a
tches'
commit
|
commitdiff
|
tree
2011-02-16
C
a
r
sten Ku
t
zner
Merge br
a
nch 'release-4-5-pat
c
hes' of gi
t
.
gromac
s
.
org
.
.
.
commit
|
commitdiff
|
tree
2011-02-16
Car
s
ten K
u
tzne
r
Fixed int
overflow
h
a
p
p
ening
in
g
enion
w
hen number
.
.
.
commit
|
commitdiff
|
tree
2011-01-13
C
ars
t
en Kutzner
Enforced rota
t
ion: added fit t
y
pe 'p
o
tential'
commit
|
commitdiff
|
tree
2011-01-04
Carsten Kutzner
Merge bra
n
c
h
'release-4-5-patches'
commit
|
commitdiff
|
tree
2010-12-02
Carsten Kut
z
n
e
r
Merge branch 're
l
ease-4-5-patches'
commit
|
commitdiff
|
tree
2010-11-30
C
arsten Kutz
n
e
r
Me
r
ge bra
n
ch 'ma
s
ter' of git
.
gromac
s
.
org:groma
c
s
commit
|
commitdiff
|
tree
2010-11-26
C
a
rsten Kutz
n
er
Enforced rotation
:
fixe
d
tor
q
ue calculation for FLEX
.
.
.
commit
|
commitdiff
|
tree
2010-11-23
C
arsten Kutzner
Merge bra
n
ch 'master' of git
.
gromac
s
.
org:gromac
s
commit
|
commitdiff
|
tree
2010-11-23
Carsten Kutz
n
er
Enforced rotatio
n
: code cleanup
commit
|
commitdiff
|
tree
2010-11-18
Carsten Kutzner
Better descri
p
ti
o
n of rotation options
commit
|
commitdiff
|
tree
2010-11-17
C
a
rsten Ku
t
zner
Remove
d
unnecess
a
ry include
commit
|
commitdiff
|
tree
2010-11-17
Carsten Kutzner
Merge branch 'rotation'
commit
|
commitdiff
|
tree
2010-11-17
Carsten Ku
t
zner
Merge branch 're
l
ease-
4
-5-patches'
commit
|
commitdiff
|
tree
2010-11-15
C
a
r
s
ten Kutzner
Merge
b
r
anch 'rotation-
4
-5' into rot
a
tion
commit
|
commitdiff
|
tree
2010-11-15
Carst
e
n Kutzner
Enfor
c
ed ro
t
ation: define Gaussian n
o
r
m
commit
|
commitdiff
|
tree
2010-11-15
Carsten
K
u
tzner
Merge branch 'rotation-4
-
5'
i
nto rot
a
tion
commit
|
commitdiff
|
tree
2010-11-15
C
ar
s
te
n
Kutzner
Enforced rotation: use the right tpx_version
commit
|
commitdiff
|
tree
next