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
Introduced fatal error in grompp for incorrect use of settle and charge groups.
2012-01-04
David van der Spoel
Introduced f
a
tal error in
grompp for inc
o
r
r
ect use
.
.
.
commit
|
commitdiff
|
tree
2011-09-21
David v
a
n
der Spoel
Commente
d
out part of
this new
p
rogram that was n
o
t
.
.
.
commit
|
commitdiff
|
tree
2011-09-21
David van der Spoel
Fixed documentation iss
u
e described in
redmine is
s
ue
.
.
.
commit
|
commitdiff
|
tree
2011-09-21
David van der Spoel
Fix
e
d docume
n
tation issue desc
r
ibed in redmine issue
.
.
.
commit
|
commitdiff
|
tree
2011-09-19
Dav
i
d van d
e
r
Sp
o
el
Fix
e
d compila
t
io
n
issues
commit
|
commitdiff
|
tree
2011-09-19
D
avid van
d
e
r
Spoel
Re
s
olved gerrit issue ht
t
ps://gerrit
.
gromacs
.
org/#cha
n
ge,126
commit
|
commitdiff
|
tree
2011-09-13
David van der Spoe
l
A
d
ded warning li
n
e
.
commit
|
commitdiff
|
tree
2011-07-20
David van der S
p
oel
Me
r
g
e
b
ranch 'release-
4
-5-pa
t
c
hes
'
of git@git
.
gro
m
acs
.
.
.
commit
|
commitdiff
|
tree
2011-07-20
David van der S
p
oel
Adde
d
initi
a
lization of arra
y
s after srenew cal
l
.
commit
|
commitdiff
|
tree
2011-07-01
David van der Spoel
Mer
g
e br
a
nch
'release-4-5
-
pat
c
h
e
s
' of git@git
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2011-06-10
David van der Spoel
Me
r
ge branch '
r
el
e
ase-4
-
5-patches'
of gi
t
@git
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2011-05-31
Da
v
id
v
an der Spo
e
l
F
u
rther patches to fluctuat
i
on c
o
de a
n
d dens
i
ty of
.
.
.
commit
|
commitdiff
|
tree
2011-05-31
Dav
i
d
van der Spoel
Added quote
.
commit
|
commitdiff
|
tree
2011-05-31
David
van
d
er Spoel
Merge branch 'release-4-5-
p
atc
h
es' of
g
it
@
g
i
t
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2011-05-23
David
van der Spoel
Mer
g
e
b
ranc
h
'release-4-5-pat
c
hes' of git@git
.
g
r
omacs
.
.
.
commit
|
commitdiff
|
tree
2011-05-23
Dav
i
d van der Spoe
l
R
e
-implemen
t
ed the fluctuation analysis, based on Enthalpy
.
.
.
commit
|
commitdiff
|
tree
2011-05-07
Dav
i
d va
n
der Spoe
l
A
d
ded computa
t
i
o
n
o
f
A
and U
.
commit
|
commitdiff
|
tree
2011-05-06
Da
v
id v
a
n
der Spoel
Updated
,
made defaul
t
toleran
c
e for bisector more stringent
.
.
.
commit
|
commitdiff
|
tree
2011-05-06
David
van der Spoel
Fixed weight
functions and add
e
d -dump
option
(
hidden
.
.
.
commit
|
commitdiff
|
tree
2011-05-06
David van der Sp
o
el
Updat
e
d
.
F
i
xed
c
omput
a
ti
o
n
of frequency
.
commit
|
commitdiff
|
tree
2011-05-06
David van der Spo
e
l
Merge
branch 'release
-
4-5-patc
h
e
s
'
of git@git
.
groma
c
s
.
.
.
commit
|
commitdiff
|
tree
2011-05-02
Dav
i
d
van
d
er
Spoel
Updated the eqn
for comp
u
ting Delta
.
Now g
e
t roughl
y
.
.
.
commit
|
commitdiff
|
tree
2011-05-01
David van d
e
r
Sp
o
el
M
u
ltipli
e
d the DoS by t
h
e
ti
m
estep (between fram
e
s)
.
commit
|
commitdiff
|
tree
2011-04-26
David van
d
er Spo
e
l
Upda
t
ed
.
Now comput
e
s diffusio
n
from the V
A
CF
.
commit
|
commitdiff
|
tree
2011-04-23
David van
der Spoel
Fixed x-
a
x
is to be in reci
p
r
ocal cm
.
commit
|
commitdiff
|
tree
2011-04-23
Davi
d
van der S
p
oel
Further
u
p
da
t
es
.
Still not perfe
c
t
.
commit
|
commitdiff
|
tree
2011-04-22
David van de
r
Spoel
A
d
ded stuff to compute cP
and S
.
N
o
t c
o
mpl
e
te yet
.
commit
|
commitdiff
|
tree
2011-04-21
Da
v
id va
n
der Spoel
U
p
d
ated t
o
com
p
ute th
e
fluidicit
y
.
Add
e
d
r
efs for citation
.
commit
|
commitdiff
|
tree
2011-04-21
David v
a
n
der Spoel
First ver
s
ion of a Densi
t
y o
f
States analy
s
is tool
.
commit
|
commitdiff
|
tree
2011-04-10
David van
d
er Spoel
Merge branch 'release-
4
-5-patches' of git
.
gromac
s
.
org
.
.
.
commit
|
commitdiff
|
tree
2011-04-10
Da
v
id van der Spoel
Adde
d
g_hydorder
.
1 man pa
g
e
.
commit
|
commitdiff
|
tree
2011-04-06
Dav
i
d van der Spoel
Fixed he
a
d
e
r
f
or gmx_conect_init
commit
|
commitdiff
|
tree
2011-04-04
David
v
an der Spoel
Merge b
r
anch '
r
elea
s
e-
4
-5-
p
atches' of
git@
g
it
.
gr
o
mac
s
.
.
.
commit
|
commitdiff
|
tree
2011-04-04
Dav
i
d va
n
der
S
poel
Remo
v
ed supe
r
fl
u
ous file
.
commit
|
commitdiff
|
tree
2011-04-04
David van
d
er Spo
e
l
Made n
e
w progra
m
s
c
o
m
pile
w
ith
gcc -pedan
t
ic
.
commit
|
commitdiff
|
tree
2011-04-04
David va
n
d
er Spoel
New e
n
try
commit
|
commitdiff
|
tree
2011-04-04
David van der
S
poel
Added 1 analysis t
o
ol manu
a
l
.
commit
|
commitdiff
|
tree
2011-04-04
D
a
v
id van der Spoe
l
Merge b
r
anch 'relea
s
e
-4-5-pa
t
ches' into orderpa
r
m
commit
|
commitdiff
|
tree
2011-04-04
Davi
d
van der Spoel
Latest
f
ixes from Bj
o
rn Steen Saethre
commit
|
commitdiff
|
tree
2011-03-24
Davi
d
va
n
der Spo
e
l
Add
e
d Bjo
r
n's code,
im
p
lemen
t
ed
r
unning average filtering
.
commit
|
commitdiff
|
tree
2011-03-05
D
avid van der
S
p
oel
Mer
g
e branch
'releas
e
-
4-
5
-
p
atches' of g
i
t
@
git
.
gr
o
macs
.
.
.
commit
|
commitdiff
|
tree
2011-03-05
D
a
v
id van der S
p
o
el
Fixed
SEG
V
i
n
e
necon
v
when us
i
ng the -e fl
a
g
.
commit
|
commitdiff
|
tree
2011-01-30
David
v
an der Spoel
F
i
xed
m
ore PBC and in
d
e
xin
g
stuff
.
commit
|
commitdiff
|
tree
2011-01-30
David van der Spoel
Fixed typo
.
commit
|
commitdiff
|
tree
2011-01-30
David van der Spoel
Merge bran
c
h 'rel
e
a
se-4-5-patches
'
int
o
order
p
arm
commit
|
commitdiff
|
tree
2011-01-29
David van der Spo
e
l
M
e
r
ge branch 'release-4-5-patches' of git@git
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2011-01-29
Davi
d
van d
e
r
Spoel
Added code in g_
n
meig to comp
u
te the
quantum correct
i
ons
.
.
.
commit
|
commitdiff
|
tree
2011-01-26
David
v
a
n
d
er
Spoe
l
Mer
g
e branch 'releas
e
-4-5-patche
s
'
of git@gi
t
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2011-01-22
David van der S
p
oel
Fixed bug 678
w
hich was due t
o
calling gmx_fatal without
.
.
.
commit
|
commitdiff
|
tree
2010-12-26
David van d
e
r
Spoel
Merge branch
'
release-4-5-pa
t
c
h
es' of git@git
.
gro
m
a
c
s
.
.
.
commit
|
commitdiff
|
tree
2010-12-25
D
a
vid
van der Spo
e
l
Added war
n
i
n
g
in g_dip
o
les
commit
|
commitdiff
|
tree
2010-12-23
David van
d
e
r
S
poel
F
i
x
ed bug
in statistics wh
i
ch
did not allow fitt
i
ng
.
.
.
commit
|
commitdiff
|
tree
2010-12-11
Davi
d
v
a
n de
r
Spoel
Merge branch 'releas
e
-4-5-patches' of git
.
gro
m
a
c
s
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-12-11
David van der Spoel
A
d
ded
1
quote
.
commit
|
commitdiff
|
tree
2010-12-09
D
a
vid van
d
e
r Spoel
Add
e
d fata
l
error f
o
r wh
e
n peopl
e
use
e
ner
g
y files
.
.
.
commit
|
commitdiff
|
tree
2010-11-28
David van d
e
r
Spoel
Fix
e
d bugzilla
6
16 about formatti
n
g i
n
the help t
e
xt
.
commit
|
commitdiff
|
tree
2010-11-26
Dav
i
d van der Spoel
Fixed S
E
GV bug in g_sham
.
commit
|
commitdiff
|
tree
2010-11-18
David
van der Sp
o
el
Made printing in
c
heck_
m
ulti_init con
d
iti
o
n
al, depending
.
.
.
commit
|
commitdiff
|
tree
2010-11-02
David
van
de
r
Spoel
Fixed bug 608 by throwin
g
a fatal error in gromp
p
.
commit
|
commitdiff
|
tree
2010-10-28
David van der Spoel
M
e
rge branch 're
l
ease-4-5-
p
atches' of git
.
gro
m
acs
.
o
r
g
.
.
.
commit
|
commitdiff
|
tree
2010-10-08
David v
a
n der Spoel
Me
r
ge br
a
n
c
h 'rele
a
se-4
-
5-patches' o
f
git
.
gromacs
.
or
g
.
.
.
commit
|
commitdiff
|
tree
2010-10-07
David van der Spoel
Fixed compila
t
i
o
n
issues with C99
compatibilit
y
.
commit
|
commitdiff
|
tree
2010-10-07
David
v
a
n
der Spoel
F
i
xes and sm
a
l
l
a
dditions to g_wham, due to Joch
e
n
.
.
.
commit
|
commitdiff
|
tree
2010-09-28
David van der Spoel
Re-added
g_ki
n
etic
s
to src/tools/Ma
k
ef
i
le
.
am
commit
|
commitdiff
|
tree
2010-09-25
David van der Sp
o
el
A
d
ded software-
r
el
a
t
e
d q
u
ote
commit
|
commitdiff
|
tree
2010-09-24
Dav
i
d
v
an der Spo
e
l
Upda
t
e
d to
reflect bug 557
.
commit
|
commitdiff
|
tree
2010-09-20
David van der Spoe
l
M
er
g
e branch 'release-4-5-patches'
o
f git@git
.
g
r
oma
c
s
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
David v
a
n
der
Sp
o
el
Fix
e
d b
u
g ht
t
p
://bugzilla
.
grom
a
cs
.
org/s
h
ow_b
u
g
.
cgi
.
.
.
commit
|
commitdiff
|
tree
2010-09-16
D
a
vid
v
an der Spoel
Co
r
rected name of one of the developers listed in
h
eade
r
.
commit
|
commitdiff
|
tree
2010-09-14
Davi
d
van der Spoel
Fixed bug 553
b
y
c
hecking whet
h
er
a
n atom name
i
s lo
n
g
e
r
.
.
.
commit
|
commitdiff
|
tree
2010-09-12
Davi
d
van der
Spoel
F
i
x
ed demo t
o
work with new p
d
b2g
m
x
t
h
at requires two
.
.
.
commit
|
commitdiff
|
tree
2010-08-25
David
v
a
n der Spoel
M
a
d
e genr
e
str -c
o
nstr to produ
c
e const
r
aints of type
.
.
.
commit
|
commitdiff
|
tree
2010-08-22
David
v
an der Spoel
Fi
x
ed b
u
g 417
.
commit
|
commitdiff
|
tree
2010-08-19
David van der Spoel
Fixes more miser
y
in func
t
i
o
n
skipstr, where pointers
.
.
.
commit
|
commitdiff
|
tree
2010-08-19
David
v
an der Sp
o
el
Added two miss
i
ng include
f
i
l
es
.
Fix
e
d ho
r
ribl
e
coding
.
.
.
commit
|
commitdiff
|
tree
2010-08-04
David van der Sp
o
e
l
F
ixed reuse of varia
b
le as temp vari
a
ble befor
e
printing
.
.
.
commit
|
commitdiff
|
tree
2010-08-03
David van der
S
poe
l
Fi
x
e
d
bug 487 a
c
co
r
ding to provided
patch
.
commit
|
commitdiff
|
tree
2010-08-03
David
v
an d
e
r Spoel
Fix
e
d d
o
cumenta
t
ion text according to
bugzilla 48
6
commit
|
commitdiff
|
tree
2010-08-01
David van der Spoel
Merge b
r
anch 'relea
s
e-4-5-patches' of
git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-01
David van der Sp
o
el
Moved
p
d
b2to
p
.
h f
r
o
m
s
r
c/kernel
to inc
l
ude to
allow
.
.
.
commit
|
commitdiff
|
tree
2010-07-31
David va
n
der S
p
oel
Rename
d
t
ypename to
m
y_
t
y
p
ename in index
.
c
since typename
.
.
.
commit
|
commitdiff
|
tree
2010-07-15
David van
d
er Spo
e
l
Fixed c
o
m
p
ilation issue corresp
o
nding to bu
g
468
commit
|
commitdiff
|
tree
2010-07-14
David
v
an de
r
S
poel
F
ixed b
u
g 46
7
r
ea
l
tin
g
to pdb
2
gmx o
u
tput of th
e
w
ater
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
David van d
e
r Spoel
Added citation for
sca
t
tering facto
r
s
.
U
s
ed in g_r
d
f
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
David van der Spoel
Ad
d
ed more
ato
m
s to the scattering f
a
ctor data fi
l
e
.
commit
|
commitdiff
|
tree
2010-07-14
D
a
v
id van der Spoel
Fixed bug 462
.
pdb2gmx should
now produce the correct
.
.
.
commit
|
commitdiff
|
tree
2010-07-13
David van der Spo
e
l
Fixed bug 466
b
y comme
n
ting out the
offending l
i
nes
.
.
.
commit
|
commitdiff
|
tree
2010-07-12
David
v
an d
e
r Spoel
Me
r
ge bran
c
h 'mas
t
er' of
git@git
.
g
romacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-12
David v
a
n der S
p
oel
Add
e
d initial
i
z
ati
o
n
o
f
p
bc struct in g
e
nborn
.
c
.
commit
|
commitdiff
|
tree
2010-07-09
D
a
vid van der Spoel
Added initialization of pb
c
str
u
cture befo
r
e ca
l
c_gb_forces
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
Da
v
i
d
van
der S
p
oel
Merge
b
r
anch
'maste
r
' of gi
t
.
gromacs
.
org
:
gromacs
commit
|
commitdiff
|
tree
2010-07-08
Da
v
i
d
v
an d
e
r Spo
e
l
Added bondedtype
s
se
c
tion to rtp
files
.
It migh
t
be
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
D
a
v
i
d van der Spoel
R
e
moved possible SEGVs in rmpbc in ca
s
e ePBC = No
.
commit
|
commitdiff
|
tree
2010-07-08
David van
d
er
S
poel
Merge bran
c
h
'
m
a
ster' of git
.
g
r
omacs
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2010-07-07
D
a
vid van der Spoel
Merge bra
n
ch 'ma
s
ter
'
of git
.
gromacs
.
org
:
gromacs
commit
|
commitdiff
|
tree
2010-07-07
David van der
Spoel
F
ixed
m
iserable b
u
g i
n
commrec
.
h
w
here an int array
.
.
.
commit
|
commitdiff
|
tree
2010-07-06
David van
d
e
r
Spoel
Fixed bug in gmx_sumf_c
o
mm where
a
double
array was
.
.
.
commit
|
commitdiff
|
tree
2010-07-05
Da
v
i
d
van d
e
r S
p
oe
l
Merge branch 'master' of git
.
gromacs
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2010-07-05
David van
d
er
S
poel
M
e
rg
e
b
ranch
'
master' of git
.
grom
a
cs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-05
Da
v
i
d
v
an der
Spoel
A
d
ded sfactor
.
dat t
o
t
h
e
installatio
n
t
arg
e
ts in shar
e
.
.
.
commit
|
commitdiff
|
tree
next