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
Merged legacyheaders/types/inputrec.h into mdtypes/inputrec.h
2012-09-07
D
a
vid van d
e
r Spoel
Ad
a
pted NMR
r
e
l
at
e
d da
t
a to
new
pdb
forma
t
.
commit
|
commitdiff
|
tree
2012-09-04
David van der
Spoel
Ma
d
e tutoria
l
slightly
l
es
s
c
onfusing
.
commit
|
commitdiff
|
tree
2012-08-16
Dav
i
d
van der Spoel
Opt
i
onal comp
u
tation
o
f
f
lu
c
t
.
props in g
_
energy
.
F
ixes
.
.
.
commit
|
commitdiff
|
tree
2012-06-30
Dav
i
d van d
e
r S
p
oel
F
ixed
bug in fr
e
e energ
y
calculatio
n
f
or Morse p
o
tential
s
commit
|
commitdiff
|
tree
2012-06-21
David van der Sp
o
el
Fixes #961
- Shake r
e
po
r
t
s wrong error
commit
|
commitdiff
|
tree
2012-06-16
David van d
e
r S
p
o
el
Fix
e
s
#882 - lo
o
p
ing bug in trxio
.
c
commit
|
commitdiff
|
tree
2012-03-17
Dav
i
d van der Spoel
Removed qhop
files from this branch
.
commit
|
commitdiff
|
tree
2012-03-10
David van der Spoel
Vibration sp
e
ctra from velocity
ACF o
r
N
o
rmal modes
.
commit
|
commitdiff
|
tree
2012-01-31
David van de
r
Spoel
Changed order of parameters in top file
commit
|
commitdiff
|
tree
2012-01-25
David van
d
er Spoel
A
d
ded two
ne
w
bonded
f
un
c
t
ions
.
commit
|
commitdiff
|
tree
2012-01-17
Dav
i
d van der Spoel
Rep
l
ace s
t
derr
by st
d
ou
t
in
e
di
t
conf terminal
o
utput
.
.
.
commit
|
commitdiff
|
tree
2012-01-04
David
v
an der Spoel
Int
r
oduced fatal e
r
ro
r
in grompp for inc
o
r
r
e
ct use
.
.
.
commit
|
commitdiff
|
tree
2011-09-21
Da
v
id van der Spo
e
l
Commented out
p
ar
t
of this new p
r
ogra
m
t
hat was not
.
.
.
commit
|
commitdiff
|
tree
2011-09-21
Davi
d
van
der S
p
oel
Fix
e
d d
o
cumenta
t
i
o
n issue desc
r
ibed
i
n redmine
i
s
s
ue
.
.
.
commit
|
commitdiff
|
tree
2011-09-21
David
v
an
d
er Sp
o
e
l
Fixed
documentation issue described in redmine issue
.
.
.
commit
|
commitdiff
|
tree
2011-09-19
David van
der S
p
oel
Fixe
d
c
ompil
a
tion i
s
s
u
es
commit
|
commitdiff
|
tree
2011-09-19
David van de
r
Spoel
Resolved gerrit is
s
ue ht
t
p
s://gerr
i
t
.
gromacs
.
org/#c
h
ange,
1
26
commit
|
commitdiff
|
tree
2011-05-23
David van der
S
poel
Re-imp
l
eme
n
ted th
e
fluctuation anal
y
sis, based on Enth
a
lpy
.
.
.
commit
|
commitdiff
|
tree
2011-05-23
David van
der Spoel
Re-implemented the
f
luctua
t
i
o
n ana
l
ysi
s
,
b
ased on Entha
l
py
.
.
.
commit
|
commitdiff
|
tree
2011-04-10
David van
d
er
S
poe
l
Merge
branc
h
'release-4-5-pa
t
ches' of
g
i
t
.
groma
c
s
.
org
.
.
.
commit
|
commitdiff
|
tree
2011-04-10
David van
der
Spoel
Added g
_
h
y
dorder
.
1 man
p
age
.
commit
|
commitdiff
|
tree
2011-04-06
David
van d
e
r Spoel
Fixed header
for gm
x
_
conect_init
commit
|
commitdiff
|
tree
2011-04-06
David van der S
p
oel
Fixed
header for
gmx_c
o
nect_in
i
t
commit
|
commitdiff
|
tree
2011-04-04
David v
a
n der
Spoel
New entry
commit
|
commitdiff
|
tree
2011-01-22
Dav
i
d
van der Spoel
Fix
e
d
b
ug 678 which was due to
c
allin
g
gmx_f
a
tal
wit
h
out
.
.
.
commit
|
commitdiff
|
tree
2011-01-22
David van
d
er Spoel
Fi
x
ed
bug 678 which was due to c
a
l
l
i
ng gmx_f
a
tal without
.
.
.
commit
|
commitdiff
|
tree
2010-12-23
David
v
an der Spoel
Merge branch
'
releas
e
-4
-
5
-patches'
commit
|
commitdiff
|
tree
2010-12-23
David van der
S
p
oel
Fixed bug in
s
tatis
t
i
c
s whi
c
h
d
id not
allow fit
t
ing
.
.
.
commit
|
commitdiff
|
tree
2010-12-11
Dav
i
d van der S
p
oel
M
erg
e
branc
h
'
r
elease
-
4-5-patches'
commit
|
commitdiff
|
tree
2010-12-11
David van d
e
r Spoel
Merge bra
n
ch 'release
-
4-5-pat
c
hes' of git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-12-11
Davi
d
van der Spoel
M
e
r
ge bran
c
h 'mast
e
r' of gi
t
.
gromac
s
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2010-12-11
David van der Spoel
Merge b
r
anch 'release
-
4
-5-patches'
commit
|
commitdiff
|
tree
2010-12-11
David va
n
der S
p
o
e
l
Added 1 quote
.
commit
|
commitdiff
|
tree
2010-11-28
David
v
an der Spoel
Merge bra
n
c
h 'releas
e
-4-5-patches'
commit
|
commitdiff
|
tree
2010-11-28
D
avid van der S
p
oel
Fixed bu
g
zill
a
616 about formatting
i
n the help text
.
commit
|
commitdiff
|
tree
2010-11-18
David
v
an der Spoel
M
a
de printing in c
h
ec
k
_multi_ini
t
conditional, depend
i
n
g
.
.
.
commit
|
commitdiff
|
tree
2010-10-28
David van der S
p
oe
l
Merge branch 'release-4-5-p
a
tch
e
s'
of git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-10-28
David van
der Spo
e
l
Fixed bu
g
6
04 as requested
.
commit
|
commitdiff
|
tree
2010-10-08
David
van
d
e
r Spoel
Merge bran
c
h 'releas
e
-
4
-5-
p
atches' of git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-09-28
David van
der Sp
o
el
Re-added g_kinetics to src/tools/Makefile
.
am
commit
|
commitdiff
|
tree
2010-09-24
David
v
an
der
Spoel
U
pdat
e
d to r
e
fl
e
ct bug 55
7
.
commit
|
commitdiff
|
tree
2010-09-17
D
av
i
d van der Sp
o
e
l
Removed
g
m
x
_
memb
e
d fr
o
m cmake files as well
.
commit
|
commitdiff
|
tree
2010-09-16
David van der Spoel
Merge branch '
r
ele
a
se-4-5-patche
s
'
commit
|
commitdiff
|
tree
2010-09-16
David van der Spoel
Co
r
rec
t
ed name of one of the
d
evelopers listed in
h
eade
r
.
commit
|
commitdiff
|
tree
2010-09-14
David van der Spoel
Merge branch 'release-4-5-patches'
commit
|
commitdiff
|
tree
2010-09-14
David van der Spoel
F
ix
e
d bug 553 by checking whether an atom na
m
e is longer
.
.
.
commit
|
commitdiff
|
tree
2010-09-12
David van d
e
r
Spoel
Fixed demo
t
o work w
i
th new pdb2gmx that requires two
.
.
.
commit
|
commitdiff
|
tree
2010-08-30
David va
n
de
r
Spoel
Disabled compilat
i
on of g_membed for t
h
e time
b
eing
.
commit
|
commitdiff
|
tree
2010-08-30
D
avid v
a
n der Sp
o
e
l
Merge branch
'
rele
a
s
e-4-5-pat
c
hes'
commit
|
commitdiff
|
tree
2010-08-30
David
v
an der Spoe
l
Added one quote
.
commit
|
commitdiff
|
tree
2010-08-25
Da
v
id van der Spo
e
l
Fixed compilation
o
f
t
h
es
e
reso
l
ve
d
confl
i
cts as well
.
.
.
commit
|
commitdiff
|
tree
2010-08-25
David van der Spoel
f
ixed conflicts
.
commit
|
commitdiff
|
tree
2010-08-25
Da
v
i
d v
a
n der
Spoe
l
Merge branch 'relea
s
e
-
4-5-patches'
commit
|
commitdiff
|
tree
2010-08-25
David van
d
e
r
Spoel
Made
g
enr
e
str -
c
on
s
tr to pr
o
duce constraints of type
.
.
.
commit
|
commitdiff
|
tree
2010-08-22
Dav
i
d
van der S
p
oel
M
er
g
e branch 're
l
eas
e
-
4-5-patches'
commit
|
commitdiff
|
tree
2010-08-22
David van der
S
p
o
e
l
Fi
x
ed bu
g
417
.
commit
|
commitdiff
|
tree
2010-08-19
David van
d
er Spoel
Fixes more miser
y
i
n funct
i
o
n
skipstr,
wh
e
re pointers
.
.
.
commit
|
commitdiff
|
tree
2010-08-19
Da
v
id van der Spo
e
l
Added
t
wo missing
i
nclu
d
e
fil
e
s
.
Fixed horrible coding
.
.
.
commit
|
commitdiff
|
tree
2010-08-16
David van
d
er Spoel
Added he
a
der
file
t
o physics
.
c
commit
|
commitdiff
|
tree
2010-08-16
David van der Spoel
Ad
d
ed
routi
n
es t
o
physics
.
c for converting
a st
r
ing
.
.
.
commit
|
commitdiff
|
tree
2010-08-16
David va
n
der Spoel
Added a file p
h
ysics
.
c with r
o
utines that con
v
ert v
a
lues
.
.
.
commit
|
commitdiff
|
tree
2010-08-11
David
v
an der Spoel
Added const in heade
r
for the split function as well
.
commit
|
commitdiff
|
tree
2010-08-11
David van der Spoel
Ma
d
e str ar
g
ument to function sp
l
i
t to
be of
t
ype const
.
.
.
commit
|
commitdiff
|
tree
2010-08-04
David van der S
p
oel
Merge bran
c
h
're
l
e
ase-4-5-pat
c
h
es'
commit
|
commitdiff
|
tree
2010-08-04
David van der Sp
o
el
Fixed
r
euse of
v
ariable as temp variabl
e
b
efore printin
g
.
.
.
commit
|
commitdiff
|
tree
2010-08-03
D
avid van der Spoe
l
Me
r
ge branch 'release-4-5-patches'
commit
|
commitdiff
|
tree
2010-08-03
David
v
an der Spoel
Fixe
d
bug 487 acc
o
rding to prov
i
d
e
d patch
.
commit
|
commitdiff
|
tree
2010-08-03
Davi
d
van der
S
poel
Merg
e
b
r
anch 'release-4-5-patches'
commit
|
commitdiff
|
tree
2010-08-03
David van der Spoel
Fixed documentati
o
n
tex
t
acc
o
rding to b
u
gz
i
ll
a
486
commit
|
commitdiff
|
tree
2010-08-01
David van
der Sp
o
e
l
Merge branc
h
'release-4-5
-
patches
'
o
f git
.
groma
c
s
.
or
g
.
.
.
commit
|
commitdiff
|
tree
2010-08-01
David van der Spoel
Moved p
d
b2
t
op
.
h from src/
k
erne
l
to i
n
clud
e
to allow
.
.
.
commit
|
commitdiff
|
tree
2010-07-31
David va
n
der
S
p
oel
Renamed typename t
o
my_type
n
ame in
i
n
d
ex
.
c s
i
nce typ
e
name
.
.
.
commit
|
commitdiff
|
tree
2010-07-15
David van de
r
Spoel
Fixed compilation iss
u
e cor
r
e
sponding to
b
u
g 468
commit
|
commitdiff
|
tree
2010-07-13
David van der Spoel
Fixed bug 466 by
commenting out the offendin
g
l
ine
s
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
David van der Sp
o
el
Merge br
a
nch 'mast
e
r
'
of git
.
gromacs
.
org
:
gromacs
commit
|
commitdiff
|
tree
2010-07-08
David va
n
de
r
Spoel
Added b
o
nd
e
dt
y
pes section to rtp
f
iles
.
It
migh
t
be
.
.
.
commit
|
commitdiff
|
tree
2010-07-03
David van der Spoel
Fixed
inc
l
u
d
e
s
tateme
n
ts such that double pr
e
cision
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
D
a
vid van der Spoel
M
e
r
ge
branch
'
mas
t
er'
o
f
g
i
t
.
gromacs
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2010-07-02
David
v
a
n der Spoel
Made removing pbc non
-
st
a
tic
.
This affects many
a
nalysis
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
David van der Spoel
Merge branch 'm
a
ster' of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-02
David van de
r
Spoel
F
i
xed bug
http:/
/
bugzi
l
la
.
gr
o
macs
.
or
g
/show_bug
.
cgi
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
David van
d
er Sp
o
el
Fixe
d
http://bugzilla
.
gromacs
.
org/sho
w
_bug
.
cgi?
i
d=457
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
Da
v
id
v
a
n
der Spoel
Merge branc
h
'
m
a
ster' o
f
git
.
gromacs
.
o
r
g
:
gromacs
commit
|
commitdiff
|
tree
2010-06-30
David van der Spoel
Fixed
b
ug in
b
-fact
o
r
s output by g
_
confr
m
s
.
Th
e
y were
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David
v
an der
S
poel
Added mi
s
si
n
g argument st
e
p
to tro
t
t
e
r_update
.
Ho
w
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David van der Sp
o
el
M
e
rge branch 'm
a
ster' of git
.
gr
o
macs
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2010-06-27
David va
n
der Spo
e
l
Updated C
M
akeLists
.
t
x
t in ng
m
x directory to
exclude
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David v
a
n der
S
poel
Fixed many iss
u
es regarding to compilati
o
n
with C+
.
.
.
commit
|
commitdiff
|
tree
2010-06-18
Dav
i
d
v
an
d
er Spoel
Fixed
M
akefile
.
am leadin
g
to wa
r
nings
.
commit
|
commitdiff
|
tree
2010-06-14
David
van
d
er
S
poel
Fixed mak
e
_edi
.
c
commit
|
commitdiff
|
tree
2010-06-14
D
avid van der
S
poel
Merge branch 'mas
t
er' of git
.
gromacs
.
org:gromac
s
commit
|
commitdiff
|
tree
2010-06-14
David van der Spoel
Added
m
o
r
e fix
e
s
in
c
omment text
s
, generously p
r
ovid
e
d
.
.
.
commit
|
commitdiff
|
tree
2010-06-12
David va
n
der Spoel
Fixed
a
lot of s
p
elling errors in co
m
ments and documentation
.
.
.
commit
|
commitdiff
|
tree
2010-06-11
David van
der
S
poel
Merge b
r
anch 'maste
r
' of git
.
gr
o
m
acs
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2010-06-11
D
a
v
i
d van der Spoel
Fixed f
o
rce field f
i
l
e
s for ATP
i
n
o
rder to clea
r
bug
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
Merge
branch 'master' of git
.
g
r
omacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
Made
legend mo
r
e or less
w
o
rk in g_chi
.
Don't know
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David
v
an der Spoel
Fixed SEGV in g_chi as describe
d
in bug 430
.
commit
|
commitdiff
|
tree
2010-06-10
D
a
v
i
d van der Sp
o
el
Added op
t
ion
-nopbc to g_
r
msdist in order to fix
commit
|
commitdiff
|
tree
2010-06-10
David van der S
p
o
el
Pe
d
ant
i
c chan
g
e
i
n the check whether a f
i
l
e
name is
.
.
.
commit
|
commitdiff
|
tree
next