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
Updated documentation for electric fields.
2015-03-02
David v
a
n der Spoel
U
p
dat
e
d documenta
t
ion
f
o
r
ele
c
tric
fields
.
commit
|
commitdiff
|
tree
2014-12-13
David van
d
er
Spoel
Four ne
w
quo
t
es from around
th
e
world
.
commit
|
commitdiff
|
tree
2014-11-28
David v
a
n
der Spoel
F
i
xes recently introdu
c
ed bug in gmx analyz
e
.
commit
|
commitdiff
|
tree
2014-11-24
Da
v
id van de
r
S
p
oel
Added warnin
g
s for ewald-geometry
a
nd
s
u
rface-e
p
silon
commit
|
commitdiff
|
tree
2014-10-28
Dav
i
d va
n
der Spo
e
l
Even m
o
re refr
e
shing
q
u
o
t
es
.
commit
|
commitdiff
|
tree
2014-10-14
David
v
a
n
der
S
poel
R
e
organizing analysis of correlation
f
unction
s
.
commit
|
commitdiff
|
tree
2014-09-23
Da
v
id van der Spoel
Fixes potent
i
al bu
g
in neighborsearching
.
commit
|
commitdiff
|
tree
2014-09-17
Davi
d
va
n
d
er Spoel
Me
r
ge rele
a
se-5-0 int
o
ma
s
t
e
r
commit
|
commitdiff
|
tree
2014-09-10
David v
a
n der Spoel
Remov
e
.
tpa,
.
tpb,
.
t
px,
.
trj files
.
P
art o
f
#1500
.
commit
|
commitdiff
|
tree
2014-08-30
David van der Spo
e
l
Fixes iss
u
e with vsiten and ve
r
let buf
f
ers
.
commit
|
commitdiff
|
tree
2014-07-05
D
a
v
i
d va
n
der Spoel
F
ixed inco
n
sist
e
ncy in bl
o
c
ka handling
.
commit
|
commitdiff
|
tree
2014-06-29
D
a
vid van der Spoe
l
Fixes #1532, SEGV in
g_
c
u
r
ren
t
.
commit
|
commitdiff
|
tree
2014-06-25
David
van der Sp
o
el
Adde
d
check for
domain
d
ecomposi
t
i
o
n and shel
l
s
.
commit
|
commitdiff
|
tree
2014-06-24
David
van der Spo
e
l
Added check in grompp for she
l
l
s
and inputrec
i
ssues
.
commit
|
commitdiff
|
tree
2014-06-22
David van der Spo
e
l
Implemented
f
atal e
r
ror for nstcal
c
energy
!
=
1
w
i
th shells
.
commit
|
commitdiff
|
tree
2014-06-13
D
av
i
d van der
S
p
o
el
Fix me
m
ory-u
s
age error i
n
g_chi
commit
|
commitdiff
|
tree
2014-06-11
David van
der
S
p
oel
Fixes bu
g
whe
r
e -e
a
nd -dt flags did not wor
k
anym
o
re
.
commit
|
commitdiff
|
tree
2014-06-07
D
avid van d
e
r Sp
o
el
Me
r
g
e
"
Merge r
e
leas
e
-5-
0
into master"
commit
|
commitdiff
|
tree
2014-06-07
D
a
vid v
a
n
d
er
S
po
e
l
Merge release-5-0
i
n
to
m
aster
commit
|
commitdiff
|
tree
2014-06-02
David van der
Spoel
Fi
x
ed wrong
j
ournal r
e
ferenc
e
in man
u
al
commit
|
commitdiff
|
tree
2014-05-31
David v
a
n der Spoe
l
Perm
i
t tr
j
con
v
t
o read and
w
r
ite velociti
e
s wit
h
TNG
.
.
.
commit
|
commitdiff
|
tree
2014-05-16
Da
v
id
v
an der
Spoel
Fixe
s
a
comp
l
i
c
a
t
ed bug
i
n g_anaei
g
.
commit
|
commitdiff
|
tree
2014-05-15
Davi
d
van der Spoel
Added cmake profiling
support
commit
|
commitdiff
|
tree
2014-04-02
David
v
a
n
der Spoel
R
e
m
o
v
e
d possibility of compilin
g
with
G
SL
.
commit
|
commitdiff
|
tree
2014-03-31
D
avid
v
an der Spoel
Fixed compilation is
s
u
e in fgrid
.
cp
p
due to int/enum
commit
|
commitdiff
|
tree
2014-03-06
David van der Spoel
Six new quot
e
s from
classic lite
r
ature
.
commit
|
commitdiff
|
tree
2014-02-11
D
a
vid
v
an der Spoel
Fix
e
d anoth
e
r v
m
dio issu
e
.
commit
|
commitdiff
|
tree
2014-02-10
David van
d
e
r Spoel
Move
d
condi
t
i
onal
c
make
c
ode
for
v
mdio
.
commit
|
commitdiff
|
tree
2014-01-28
David van
d
er Spoel
Moved random
n
umber gener
a
tor code to separate dir
.
commit
|
commitdiff
|
tree
2014-01-18
David va
n
der S
p
oel
This patch moves t
h
e st
a
tistics librar
y
t
o
i
ts own
.
.
.
commit
|
commitdiff
|
tree
2014-01-17
David van der Spoel
Thi
s
patch
m
oves prepro
c
essing headers to gmxpreproc
e
ss
commit
|
commitdiff
|
tree
2014-01-15
David
v
an de
r
Spoel
This
patch moves the
nrama
.
[ch]
t
o the
gmxana dir
.
commit
|
commitdiff
|
tree
2014-01-13
David van der Spoe
l
Cleaned
up lis
t
of GROMACS
a
utho
r
s
commit
|
commitdiff
|
tree
2014-01-09
David van der Spoel
Fixed
p
r
ecision in
t
hermal exp
a
nsion coefficien
t
cal
c
.
commit
|
commitdiff
|
tree
2013-12-23
David
v
a
n
d
e
r Spoe
l
Fixed compi
l
ation issue due to gcc4
.
8
commit
|
commitdiff
|
tree
2013-12-21
David
v
an der Spoel
Mor
e
Nobel qu
o
tes and others
commit
|
commitdiff
|
tree
2013-11-07
D
a
vid
v
an d
e
r S
p
oel
12
new qu
o
tes
commit
|
commitdiff
|
tree
2013-09-30
Dav
i
d va
n
der Spoel
Change name of gmxdump to dump and gmxcheck
to check
commit
|
commitdiff
|
tree
2013-09-29
Dav
i
d
v
an de
r
S
poel
F
ixes bug i
n
proce
s
si
n
g virtual_
s
itesn in
g
romp
p
.
commit
|
commitdiff
|
tree
2013-09-26
David van
d
er
S
poel
Made MW of t
h
e Vs
i
te particle type
.
commit
|
commitdiff
|
tree
2013-09-21
David van der Spoel
M
o
ved ngmx
t
o C++, ren
a
m
e
d it t
o
view
.
commit
|
commitdiff
|
tree
2013-08-30
David van
d
er Spoel
Upd
a
ted
g
_c
l
u
ste
r
commit
|
commitdiff
|
tree
2013-07-24
D
a
vi
d
van
d
er Spoel
Fixes #1312 u
n
initialized error
in g
_
enemat
.
commit
|
commitdiff
|
tree
2013-07-17
David van der Spoel
Added c
i
tati
o
n
to fre
e
vo
l
ume paper
.
commit
|
commitdiff
|
tree
2013-06-14
David van der Spoel
New analysis
tool to co
m
pu
t
e the
f
ree volume a
n
d tot
a
l
.
.
.
commit
|
commitdiff
|
tree
2013-05-30
David van d
e
r Spoel
Fixes #1
1
94 error
reading 4
.
5
.
5 tpr files
wit
h
dihres
commit
|
commitdiff
|
tree
2013-05-16
David van der S
p
oel
Fixed two comp
i
l
ation
i
ssues
.
commit
|
commitdiff
|
tree
2013-05-02
David van der Spoel
Fixes #1238 g_hy
d
o
rder d
o
e
s
not c
a
l
l
set_pbc
.
commit
|
commitdiff
|
tree
2013-05-01
D
avi
d
van der Spoe
l
Merge
"
Upd
a
te
d
source for Van der Waals radii
.
"
commit
|
commitdiff
|
tree
2013-04-25
David van der Spoel
Updated
s
ource for Van der Waals
r
adii
.
commit
|
commitdiff
|
tree
2013-03-07
D
a
vid van der Spoel
Fixes #1183 PBC bug
in g_mindist
commit
|
commitdiff
|
tree
2013-02-13
David van der
S
poel
Plain text quotes
.
commit
|
commitdiff
|
tree
2013-01-11
David v
a
n
d
er
S
p
oel
Fixes #99
4
c
onfu
s
ion in
atompr
o
p
.
commit
|
commitdiff
|
tree
2012-11-26
David
v
an de
r
Spoel
F
ix
e
s #1
0
35 NaN in g_clus
t
er
output
.
commit
|
commitdiff
|
tree
2012-11-20
D
a
vid va
n
d
er Spoel
Fix
e
s bug in g_hbond t
h
a
t
makes it produce
f
atal
e
rror
.
commit
|
commitdiff
|
tree
2012-11-12
David van der
S
p
o
el
Fix
e
s
#1020
o
p
tions in g_ene
m
at
commit
|
commitdiff
|
tree
2012-10-21
Dav
i
d
va
n
der S
p
oel
Fixed Bug #593 ab
o
ut memory hole in trjcat
.
commit
|
commitdiff
|
tree
2012-10-04
Da
v
id
van d
e
r Spoe
l
Set
r
eturn valu
e
to FAL
S
E
(
0
) in e
s
timate_dt in
l
ibx
d
rf
.
c
commit
|
commitdiff
|
tree
2012-09-15
David van der Spoel
M
e
rge
"Adapt
e
d
NMR rel
a
t
ed dat
a
to
new pdb
for
m
at
.
.
.
.
commit
|
commitdiff
|
tree
2012-09-07
David van der Sp
o
el
Adapted NMR rel
a
ted dat
a
t
o n
e
w pdb format
.
commit
|
commitdiff
|
tree
2012-09-04
Da
v
id van der Spoel
Mad
e
tu
t
or
i
a
l
slightly less confus
i
ng
.
commit
|
commitdiff
|
tree
2012-08-16
David van d
e
r
Sp
o
el
Optional com
p
utation of f
l
uct
.
props in g_en
e
rg
y
.
F
i
x
e
s
.
.
.
commit
|
commitdiff
|
tree
2012-06-30
Da
v
id van
d
er Sp
o
el
Fixed bug in free ener
g
y c
a
lculati
o
n for Morse
potent
i
a
l
s
commit
|
commitdiff
|
tree
2012-06-21
David van
d
e
r
S
p
oel
Fixes #9
6
1
-
Shake reports wrong
error
commit
|
commitdiff
|
tree
2012-06-16
Davi
d
van
d
er
S
poel
Fixes #882 - lo
o
ping bug in trxio
.
c
commit
|
commitdiff
|
tree
2012-03-17
David
v
an d
e
r Spoel
Removed
qhop files from this branch
.
commit
|
commitdiff
|
tree
2012-03-10
David
v
an
der
S
p
oel
V
ibration sp
e
ctra from v
e
l
o
cit
y
ACF or N
o
rmal modes
.
commit
|
commitdiff
|
tree
2012-01-31
Davi
d
van de
r
Spoel
Change
d
order of p
a
rameters i
n
top file
commit
|
commitdiff
|
tree
2012-01-25
Davi
d
van der Spoel
Ad
d
ed two new
b
onded
f
u
nctions
.
commit
|
commitdiff
|
tree
2012-01-17
David van der Spoel
Repl
a
ce stde
r
r
b
y s
t
dout in edit
c
onf
t
ermi
n
a
l
output
.
.
.
commit
|
commitdiff
|
tree
2012-01-04
David v
a
n der Spoe
l
Introd
u
ce
d
fat
a
l error
i
n grom
p
p for inc
o
rrect
u
s
e
.
.
.
commit
|
commitdiff
|
tree
2011-09-21
Da
v
id v
a
n
de
r
Spoel
C
o
mmen
t
ed out par
t
of this new program that was not
.
.
.
commit
|
commitdiff
|
tree
2011-09-21
David van der Spoel
Fixed document
a
tion iss
u
e
described in
redmine issue
.
.
.
commit
|
commitdiff
|
tree
2011-09-21
D
avid van der Spoe
l
Fixed do
c
um
e
ntation issue
described in redmine i
s
sue
.
.
.
commit
|
commitdiff
|
tree
2011-09-19
D
a
vid
van der Sp
o
el
Fixed compilation issues
commit
|
commitdiff
|
tree
2011-09-19
David van
der Spoe
l
R
esolved ger
r
it issue https://gerrit
.
groma
c
s
.
o
rg/#change,126
commit
|
commitdiff
|
tree
2011-05-23
Da
v
id v
a
n
der Spoel
Re
-
implemente
d
the fl
u
ctuation analysis
,
based on
Enthalpy
.
.
.
commit
|
commitdiff
|
tree
2011-05-23
David van der Spoel
Re-implemented the fluc
t
ua
t
io
n
ana
l
ysis, b
a
se
d
on Entha
l
p
y
.
.
.
commit
|
commitdiff
|
tree
2011-04-10
David van d
e
r
Spoel
M
e
rge
b
ranch 'releas
e
-
4-5
-
patches' of git
.
g
r
o
macs
.
o
r
g
.
.
.
commit
|
commitdiff
|
tree
2011-04-10
David van der Spoel
Added
g_hy
d
order
.
1
man
p
a
g
e
.
commit
|
commitdiff
|
tree
2011-04-06
D
a
v
i
d van
der Spoel
Fixed header
f
or
g
m
x_conect_init
commit
|
commitdiff
|
tree
2011-04-06
David van
d
er
S
poel
Fixed he
a
der for g
m
x_co
n
ect_
i
nit
commit
|
commitdiff
|
tree
2011-04-04
D
avid
va
n
der Spoel
N
ew entry
commit
|
commitdiff
|
tree
2011-01-22
Davi
d
van
d
er Spoe
l
Fixed
b
u
g
678
w
hich was due to callin
g
gmx_
f
a
tal wi
t
hout
.
.
.
commit
|
commitdiff
|
tree
2011-01-22
David van
d
er Spoel
Fix
e
d b
u
g 678
w
h
ich was d
u
e to call
i
n
g
gmx_fatal without
.
.
.
commit
|
commitdiff
|
tree
2010-12-23
David v
a
n der Sp
o
e
l
Merge
branch
'
release-4-5-patches'
commit
|
commitdiff
|
tree
2010-12-23
David va
n
der Spo
e
l
Fixed bug
i
n sta
t
i
stics
w
hich did not allow fitting
.
.
.
commit
|
commitdiff
|
tree
2010-12-11
Da
v
id va
n
d
er Spoel
Merge branch 'release-4-5-
p
atches
'
commit
|
commitdiff
|
tree
2010-12-11
Da
v
id
van der
Spoel
Merge branc
h
'release-4-5-patch
e
s' of git
.
groma
c
s
.
o
rg
.
.
.
commit
|
commitdiff
|
tree
2010-12-11
David v
a
n der Spoel
M
er
g
e branch 'mas
t
er' of git
.
gromacs
.
o
r
g
:groma
c
s
commit
|
commitdiff
|
tree
2010-12-11
D
av
i
d
v
a
n der Spoel
Mer
g
e
branch 'release-4-5-patches'
commit
|
commitdiff
|
tree
2010-12-11
David van der S
p
oel
Adde
d
1 quote
.
commit
|
commitdiff
|
tree
2010-11-28
David v
a
n der
S
p
o
el
Merge
bran
c
h
'release-
4
-5-patche
s
'
commit
|
commitdiff
|
tree
2010-11-28
D
a
vid va
n
der Spoel
Fixed bugzilla 6
1
6
a
bout formatting
in the
h
elp
text
.
commit
|
commitdiff
|
tree
2010-11-18
David van der Spoel
Made
p
rinting in check_multi_init conditi
o
na
l
, dependin
g
.
.
.
commit
|
commitdiff
|
tree
2010-10-28
David van der
S
poel
Merge
branc
h
'
r
e
lease-4-5-p
a
tches
'
of git
.
gro
m
acs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-10-28
David van der Spoel
Fixed bug 6
0
4 as requeste
d
.
commit
|
commitdiff
|
tree
2010-10-08
David van der
S
p
o
el
Merge bran
c
h 'release-4-5-patches' of git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-09-28
D
a
v
i
d va
n
der Spoel
Re-added
g
_kin
e
tics to src/
t
o
o
ls/M
a
kefile
.
a
m
commit
|
commitdiff
|
tree
2010-09-24
David van de
r
Sp
o
el
Update
d
to re
f
lect b
u
g
557
.
commit
|
commitdiff
|
tree
next