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 mdatom.h from legacyheader/types to mdtypes.
2013-01-14
David van
der Spoe
l
Merge "Noting that and
w
hy
gmxdump -s -sys is
broken
.
.
.
commit
|
commitdiff
|
tree
2013-01-11
David van der Spoel
Fixes
#
9
9
4
confusion in atomprop
.
commit
|
commitdiff
|
tree
2013-01-07
David van
d
er Spoel
Me
r
ge "Removed reference to nonexistent file in
g_helix
.
.
.
commit
|
commitdiff
|
tree
2012-11-27
David
v
an der S
p
oel
Mer
g
e "Merge release-4-
5
-patches into
rel
e
as
e
-4-
6
"
.
.
.
commit
|
commitdiff
|
tree
2012-11-26
David van d
e
r Spoel
Fixes
#103
5
N
a
N i
n
g
_
c
luster
output
.
commit
|
commitdiff
|
tree
2012-11-20
David van der Spoel
Fixe
s
bug in g_hbo
n
d that m
a
kes it produce fatal error
.
commit
|
commitdiff
|
tree
2012-11-17
David van der
Spoel
M
erg
e
"Added grompp warnin
g
" into release-4-6
commit
|
commitdiff
|
tree
2012-11-17
Davi
d
van
d
er
Spoel
Merge "Remove rest
o
f the xm
l
support" into release-4-6
commit
|
commitdiff
|
tree
2012-11-16
D
av
i
d va
n
der Spo
e
l
Merge "Removes unuse
d
fil
e
s" in
t
o release-4-6
commit
|
commitdiff
|
tree
2012-11-12
David v
a
n der Spoel
F
ixes #1020 op
t
ions in
g
_enemat
commit
|
commitdiff
|
tree
2012-10-26
David van d
e
r Spoel
Merge "
F
ixed Pulp Fic
t
ion quo
t
e" in
t
o r
e
l
e
ase-4-5-patches
commit
|
commitdiff
|
tree
2012-10-21
D
a
vid van der Spoel
F
i
xed Bug #593
a
bo
u
t memor
y
hole
i
n trjc
a
t
.
commit
|
commitdiff
|
tree
2012-10-13
David van der Spoel
Me
r
ge "Fix
i
ng issues with replica exchange" into release-4-6
commit
|
commitdiff
|
tree
2012-10-12
Dav
i
d
van der Spoel
M
e
rge "[too
l
s] g_sans - add trajecto
r
y avereg
i
ng"
commit
|
commitdiff
|
tree
2012-10-04
David
van
der
Spoel
S
et
r
eturn
v
alue t
o
FALSE (0) in esti
m
ate_
d
t in libxdrf
.
c
commit
|
commitdiff
|
tree
2012-09-15
David van d
e
r Spoel
Mer
g
e "
A
dapte
d
NMR
related data
to new pdb
for
m
at
.
.
.
.
commit
|
commitdiff
|
tree
2012-09-07
David van der Spoel
Ada
p
te
d
NMR
related da
t
a to n
e
w pdb format
.
commit
|
commitdiff
|
tree
2012-09-04
David van der
S
poel
Made tut
o
r
ial s
l
ightly
le
s
s co
n
fusing
.
commit
|
commitdiff
|
tree
2012-08-16
David van der Sp
o
el
Optiona
l
computat
i
o
n
o
f
f
luct
.
props in g_energy
.
Fixes
.
.
.
commit
|
commitdiff
|
tree
2012-07-15
David van der Spoel
Merge "Autogenerate gromacs
.
7 from programs
.
txt
"
i
nto
.
.
.
commit
|
commitdiff
|
tree
2012-07-05
David va
n
der Spoel
Merge "Impr
o
ve Program
I
nfo and use it everywhe
r
e
.
"
commit
|
commitdiff
|
tree
2012-06-30
David va
n
der
Spoel
F
i
xed bu
g
in f
r
e
e
energ
y
calculation for Morse potentials
commit
|
commitdiff
|
tree
2012-06-21
David van
d
er
Spoel
F
i
x
e
s
#9
6
1 - S
h
ake reports w
r
ong error
commit
|
commitdiff
|
tree
2012-06-16
David van der
S
poel
Fixe
s
#88
2
- loopin
g
bug in t
r
xio
.
c
commit
|
commitdiff
|
tree
2012-05-27
David v
a
n de
r
Spoe
l
M
er
g
e "added exp
l
icit sqrtf to the
floa
t
version of
.
.
.
commit
|
commitdiff
|
tree
2012-05-25
Davi
d
v
a
n der Spo
e
l
Merge "grompp now retains the
o
r
d
e
r
o
f
bo
n
ds c
o
nvert
e
d
.
.
.
commit
|
commitdiff
|
tree
2012-05-03
Da
v
id van der
Spoel
Merge "Removed u
n
used
c
ode from src
/
kern
e
l/
.
"
commit
|
commitdiff
|
tree
2012-04-29
David van der Spoel
Merge "changed number of iatoms for F_SETTLE from 1
.
.
.
commit
|
commitdiff
|
tree
2012-04-29
David van der Spo
e
l
M
erge
"
adde
d
support for graphs not s
t
arting at 0"
.
.
.
commit
|
commitdiff
|
tree
2012-04-26
David
van der Spoel
Merge "[t
o
ols]
g_sans - splited out fixes and
added
.
.
.
commit
|
commitdiff
|
tree
2012-04-26
Dav
i
d van
d
er
S
p
o
e
l
Merge
"
Various improvemen
t
s
t
o shell
code" into
r
elease
.
.
.
commit
|
commitdiff
|
tree
2012-04-16
D
a
v
i
d van
d
er Spoel
Merge
"Added s
u
ppo
r
t f
o
r
dssp2
.
X with the -ver
o
pt
i
on
.
.
.
commit
|
commitdiff
|
tree
2012-04-16
D
a
vid van der Spoel
Merge "
E
xpanded
the help tex
t
regardi
n
g the -
r
2 and
.
.
.
commit
|
commitdiff
|
tree
2012-04-02
David
v
an de
r
Spoel
Me
r
g
e
"Improved
p
db2gmx error message
"
in
t
o release
.
.
.
commit
|
commitdiff
|
tree
2012-03-18
Dav
i
d
van d
e
r Spoel
Merge "Fix t
y
po in C
l
a
ng C
F
lags" int
o
re
l
ea
s
e-4-
5
-patc
h
es
commit
|
commitdiff
|
tree
2012-03-18
Davi
d
van d
e
r Sp
o
el
M
erge "Merge release-4-5-
p
atche
s
into
rele
a
se
-
4-6
"
.
.
.
commit
|
commitdiff
|
tree
2012-03-17
David v
a
n
d
er Spoel
R
em
o
v
e
d
qhop files from this
b
r
a
nch
.
commit
|
commitdiff
|
tree
2012-03-10
Davi
d
v
an der
S
p
oel
V
ib
r
ation
spect
r
a
f
rom veloc
i
ty ACF or Normal
modes
.
commit
|
commitdiff
|
tree
2012-03-09
Dav
i
d van
d
er Spoel
M
er
g
e "Impr
o
ved c
r
yptic e
r
ror messag
e
" into release
.
.
.
commit
|
commitdiff
|
tree
2012-03-08
D
a
vid van d
e
r Spoe
l
Merge "Minimal suppor
t
for Clang" into rel
e
ase-4-5
.
.
.
commit
|
commitdiff
|
tree
2012-02-25
Dav
i
d
van der Spoel
Merge "Mino
r
formatting fixes to
.
mdp o
p
tion documentatio
n
.
.
.
commit
|
commitdiff
|
tree
2012-02-03
Da
v
id van der Spoel
Merge "Improved the accu
r
acy of the sd1 integrator
.
.
.
commit
|
commitdiff
|
tree
2012-02-01
David van der Spoel
M
erge
"
g_sans - tool
to compute
S
ANS
spectra" into
.
.
.
commit
|
commitdiff
|
tree
2012-02-01
D
avid
v
an der
S
poel
M
erge "Fixed err
o
r
m
essage to identify
t
he correc
t
.
.
.
commit
|
commitdiff
|
tree
2012-02-01
David van der Spoel
Merge "Fi
x
ed trj
c
o
nv -su
b
"
i
n
t
o rele
a
se-4-5-patche
s
commit
|
commitdiff
|
tree
2012-02-01
David van der Spoel
M
e
r
g
e
"Im
p
roved error mes
s
a
g
e" into relea
s
e
-4-5-patches
commit
|
commitdiff
|
tree
2012-01-31
David v
a
n der Spo
e
l
M
erge "Fix ICC on Windows
B
ui
l
d" int
o
release
-
4-5-patches
commit
|
commitdiff
|
tree
2012-01-31
David van der
Spoel
Ch
a
nged order of
p
arameters in top file
commit
|
commitdiff
|
tree
2012-01-25
David v
a
n der Spoel
A
d
ded two
n
ew
bond
e
d functions
.
commit
|
commitdiff
|
tree
2012-01-22
David va
n
d
er Spoel
Merge "P
r
in
t
context on ref
e
renc
e
data chec
k
failure
.
"
commit
|
commitdiff
|
tree
2012-01-20
D
a
vid
v
an
der Spoel
Mer
g
e "Fi
x
ed timing measure
m
ents
.
" into release-4-5
.
.
.
commit
|
commitdiff
|
tree
2012-01-17
D
avid van der Spoel
Replace stderr by stdout in ed
i
tconf termi
n
al outpu
t
.
.
.
commit
|
commitdiff
|
tree
2012-01-04
David van der Spoel
In
t
roduc
e
d fa
t
a
l error in grompp for incorrect use
.
.
.
commit
|
commitdiff
|
tree
2011-10-18
David va
n
der
Sp
o
el
Mer
g
e "Doxygen u
p
dates for f
a
talerror
m
odule
.
"
commit
|
commitdiff
|
tree
2011-10-18
David van der Spoel
Merge "Misc
.
Doxygen improvements
.
"
commit
|
commitdiff
|
tree
2011-09-21
David
v
an
d
er
S
p
o
e
l
Commented out
p
a
rt o
f
t
h
is
new
p
rogram that w
a
s not
.
.
.
commit
|
commitdiff
|
tree
2011-09-21
David van der S
p
oel
Fixed documen
t
a
tion is
s
ue de
s
cribed
in redmine issue
.
.
.
commit
|
commitdiff
|
tree
2011-09-21
Dav
i
d van
der Spoel
F
ixed
d
ocumentation issue descr
i
bed i
n
redm
i
ne issue
.
.
.
commit
|
commitdiff
|
tree
2011-09-19
D
a
vid van der S
p
o
e
l
Fixed compil
a
tion issues
commit
|
commitdiff
|
tree
2011-09-19
David van
der Spoel
R
e
solved gerrit issue htt
p
s://gerri
t
.
gromacs
.
o
r
g/#ch
a
nge,126
commit
|
commitdiff
|
tree
2011-09-13
David v
a
n
der Spoel
A
d
ded warni
n
g li
n
e
.
commit
|
commitdiff
|
tree
2011-07-20
D
a
v
id
v
an
d
er
Spoel
Merge b
r
anch 'rele
a
se-4-5-patches' of g
i
t@git
.
grom
a
cs
.
.
.
commit
|
commitdiff
|
tree
2011-07-20
David van d
e
r Spoel
Added initializ
a
tion of
arrays after sr
e
new call
.
commit
|
commitdiff
|
tree
2011-07-20
David
v
an der
Spoel
Added initi
a
l
iza
t
io
n
of
a
rra
y
s after
s
r
ene
w
call
.
commit
|
commitdiff
|
tree
2011-07-02
David van der Spoel
Me
r
ge branc
h
'master' of git@
g
it
.
gromacs
.
org:
g
romacs
commit
|
commitdiff
|
tree
2011-07-02
Dav
i
d
van der
Spoel
Compilatio
n
fi
x
es in gmx_density
.
c an
d
his
t
ogram
.
cpp
commit
|
commitdiff
|
tree
2011-07-01
David van der Spoel
Merge branch 'release-4
-
5-patches'
of g
i
t@git
.
groma
c
s
.
.
.
commit
|
commitdiff
|
tree
2011-06-10
David van d
e
r Sp
o
el
Merge
b
ran
c
h 'release-4-5-
p
atches' of git@git
.
g
romacs
.
.
.
commit
|
commitdiff
|
tree
2011-06-10
David
van der S
p
oel
Added g_dos target
.
commit
|
commitdiff
|
tree
2011-05-31
David van der Spoe
l
Further pa
t
ches to fluctu
a
ti
o
n
code an
d
density
of
.
.
.
commit
|
commitdiff
|
tree
2011-05-31
David van d
e
r Spoe
l
Added computat
i
on of A
and U
.
commit
|
commitdiff
|
tree
2011-05-31
David van
der
S
poe
l
Updated, made default to
l
erance
f
or bisec
t
o
r m
o
r
e
st
r
ingent
.
.
.
commit
|
commitdiff
|
tree
2011-05-31
David van der Spoel
Fixed
w
eight fun
c
t
i
ons and
a
dded
-
d
ump opti
o
n
(h
i
dde
n
.
.
.
commit
|
commitdiff
|
tree
2011-05-31
David van der Spoel
Update
d
.
Fix
e
d computation of frequency
.
commit
|
commitdiff
|
tree
2011-05-31
David van de
r
Spoel
Update
d
the eqn for compu
t
ing
D
elta
.
N
o
w
get roughly
.
.
.
commit
|
commitdiff
|
tree
2011-05-31
Dav
i
d van
der Spoe
l
Multipli
e
d the DoS by the tim
e
step (between frame
s
)
.
commit
|
commitdiff
|
tree
2011-05-31
David van der Spoel
U
p
dat
e
d
.
Now
c
omputes d
i
ffusion fro
m
the VACF
.
commit
|
commitdiff
|
tree
2011-05-31
Dav
i
d van
d
er Spoel
Fixed x-axis to be i
n
r
e
c
i
pr
o
cal
c
m
.
commit
|
commitdiff
|
tree
2011-05-31
David van der
Spoel
F
urther
updates
.
Stil
l
not perfect
.
commit
|
commitdiff
|
tree
2011-05-31
David v
a
n
der Spo
e
l
Ad
d
ed stuff to com
p
u
te
c
P and S
.
Not complete
y
e
t
.
commit
|
commitdiff
|
tree
2011-05-31
David van
de
r
Spoel
U
p
dated to compute the fluidicity
.
Added
refs for citation
.
commit
|
commitdiff
|
tree
2011-05-31
D
a
vid van d
e
r Spoel
Updated
commit
|
commitdiff
|
tree
2011-05-31
Da
v
id
v
an der
Spoe
l
Ne
w
commit
|
commitdiff
|
tree
2011-05-31
Da
v
id van de
r
Spoel
Further
p
atches to fluctuation
c
ode
a
nd density of
.
.
.
commit
|
commitdiff
|
tree
2011-05-31
David va
n
d
er Spoel
Merge
branch
'master' of git@git
.
gromacs
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2011-05-31
David van der Spoel
Added quote
.
commit
|
commitdiff
|
tree
2011-05-31
David v
a
n der
Spoel
Furt
h
er p
a
tches
t
o
flu
c
tuation code and density of
.
.
.
commit
|
commitdiff
|
tree
2011-05-31
Da
v
id van der Spo
e
l
Adde
d
quote
.
commit
|
commitdiff
|
tree
2011-05-31
David
v
an
d
er Spoel
Merge
b
ra
n
ch
'
release-4-
5
-patches' of
g
it@git
.
groma
c
s
.
.
.
commit
|
commitdiff
|
tree
2011-05-23
D
avid van der Sp
o
el
M
e
r
g
e branch 'release-4-5-patche
s
'
of git@git
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2011-05-23
Davi
d
van der Sp
o
el
Re-imple
m
e
n
ted the flu
c
tuati
o
n
a
n
alys
i
s,
b
a
sed on Enthalpy
.
.
.
commit
|
commitdiff
|
tree
2011-05-23
Davi
d
van de
r
Spoel
Re-impl
e
mented
t
he fluctuati
o
n analysis, based on Enthalpy
.
.
.
commit
|
commitdiff
|
tree
2011-05-07
Da
v
i
d
van der Sp
o
el
Added computation of A a
n
d
U
.
commit
|
commitdiff
|
tree
2011-05-06
David van der S
p
o
e
l
Up
d
at
e
d,
m
ade default tolerance for bisector mor
e
stringent
.
.
.
commit
|
commitdiff
|
tree
2011-05-06
David v
a
n de
r
S
poel
Fixed
weight functio
n
s
a
n
d
added
-
dump option
(hidden
.
.
.
commit
|
commitdiff
|
tree
2011-05-06
David va
n
d
e
r
S
poel
Updated
.
Fixed
computati
o
n
of frequency
.
commit
|
commitdiff
|
tree
2011-05-06
David van
d
e
r Sp
o
el
M
e
rg
e
br
a
nch
'
release-4-5
-
patch
e
s' of git@git
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2011-05-02
Dav
i
d
van
der Spoel
U
pdated th
e
eqn for co
m
puting Delta
.
N
o
w g
e
t roughly
.
.
.
commit
|
commitdiff
|
tree
2011-05-01
David
van der Spoel
Mu
l
tipl
i
ed th
e
DoS
b
y the
t
imeste
p
(be
t
w
een fr
a
mes)
.
commit
|
commitdiff
|
tree
2011-04-26
David van der Spoel
U
p
dated
.
Now computes
di
f
fusion from th
e
VACF
.
commit
|
commitdiff
|
tree
next