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Fixed bug http://bugzilla.gromacs.org/show_bug.cgi?id=564 by adding a call to a routi...
2010-09-20
David van
der Sp
o
el
Fixed
b
ug http://
b
ugzilla
.
gromacs
.
o
rg/sh
o
w_bug
.
cgi
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
David va
n
de
r
Spoel
Fixed bug 467
realting to pdb2gmx output o
f
the wate
r
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
Davi
d
van der Spoel
Added citation
f
or
s
cattering factor
s
.
Used in g_rdf
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
Davi
d
van der Spoel
A
d
ded
m
ore ato
m
s to the sc
a
ttering fac
t
or d
a
t
a file
.
commit
|
commitdiff
|
tree
2010-07-12
David
v
an der
S
p
oel
Merg
e
branch 'mas
t
er' of git@git
.
gromacs
.
org:groma
c
s
commit
|
commitdiff
|
tree
2010-07-12
D
a
vid van der
Spoel
Added initialization of pbc struct in
gen
b
orn
.
c
.
commit
|
commitdiff
|
tree
2010-07-09
David van
der
S
poel
Added init
i
ali
z
a
tion of pbc structure before calc
_
gb_forces
.
.
.
commit
|
commitdiff
|
tree
2010-07-07
David va
n
der Spoel
Fixed
m
iserable bug in com
m
re
c
.
h
w
here an in
t
a
r
r
a
y
.
.
.
commit
|
commitdiff
|
tree
2010-07-06
David
van
d
er Sp
o
el
Fixed
bug in gmx_sumf_comm
w
here a
d
o
uble array was
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David va
n
d
e
r Spoe
l
Increased buffer size
f
o
r read
i
ng in a who
l
e file
at
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David van
der Spoel
Add
e
d multi regression analysis to g_
a
nalyze
.
S
ee
info
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
D
a
vid van d
e
r Sp
o
el
Fixed compilation issue in geminate
.
c due to non-define
d
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David van der Spoel
M
e
rge branc
h
'master' of g
i
t@git
.
grom
a
c
s
.
org:g
r
o
macs
commit
|
commitdiff
|
tree
2010-05-02
David v
a
n der Spo
e
l
Mer
g
e
branch 'master
'
of git@
g
it
.
gro
m
acs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2010-04-12
D
a
vid van der Spoe
l
Merge branc
h
'
m
aster'
o
f git@git
.
g
r
o
macs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-04-12
D
avid
v
an
de
r
Spoel
Changed
t
he output of to
p
ology files to
include the
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
David
van
der Spoel
M
e
rge
branch 'master' o
f
git@git
.
gromacs
.
o
r
g
:gromacs
commit
|
commitdiff
|
tree
2010-04-06
David va
n
der Spoel
Added sta
t
ement to
set
r
tp
to
NU
L
L
.
commit
|
commitdiff
|
tree
2010-04-06
David van der Sp
o
e
l
Revert "Added
a
rgument rtpname to t
_
atoms_set
_
resinfo
.
.
.
commit
|
commitdiff
|
tree
2010-03-10
D
a
vid v
a
n der
Spoel
Merge bra
n
ch 'master' of git@
g
it
.
gr
o
m
acs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-03-10
D
avid van der Spoel
A
d
ded routine add_t
_
at
o
ms to increase the l
e
ngth of
.
.
.
commit
|
commitdiff
|
tree
2010-02-15
David van der Spoel
Updated
commit
|
commitdiff
|
tree
2010-02-09
David van
d
er Spoe
l
Merge branch 'master' of git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-02-09
David van der Sp
o
el
Ad
d
e
d
an
e
mpt
y
line to share/html/Make
f
i
le
.
am to fool
.
.
.
commit
|
commitdiff
|
tree
2010-02-06
D
a
vid van
der Spoel
Fixed htmldir
stuff
.
commit
|
commitdiff
|
tree
2010-02-03
Da
v
id van
d
er S
p
oel
R
e
m
oved F
F
.
da
t
from share/top/Ma
k
efi
l
e
.
a
m
commit
|
commitdiff
|
tree
2010-01-31
Da
v
id van der Spoel
M
e
r
ge br
a
nch 'm
a
ster' of git@git
.
grom
a
cs
.
o
rg:g
r
om
a
cs
commit
|
commitdiff
|
tree
2010-01-31
D
a
v
id van d
e
r Sp
o
el
Added file type
.
cub for Gaussi
a
n
cube f
i
l
e
s
.
commit
|
commitdiff
|
tree
2010-01-28
Dav
i
d
van der Spoel
Mer
g
e
b
ranch 'master'
of
gi
t
@git
.
g
romacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-28
Da
v
id v
a
n
d
er
Spo
e
l
Added
-ncon
s
tr optio
n
to g_energy in ord
e
r to
get corre
c
t
.
.
.
commit
|
commitdiff
|
tree
2010-01-28
David van der Spoel
Renamed fun
c
ti
o
n in
c
a
l
l to low_gmxlibfn
commit
|
commitdiff
|
tree
2010-01-23
David van d
e
r Spoel
A
d
ded a quote
.
commit
|
commitdiff
|
tree
2010-01-22
Dav
i
d
van der
S
p
oel
M
e
rge bran
c
h 'master' of git@git
.
gromacs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2010-01-22
D
a
vid van der Spoe
l
A
d
ded missing initiation statements
in ato
m
prop
followi
n
g
.
.
.
commit
|
commitdiff
|
tree
2010-01-22
David van der Spoel
Merge
branch
'
master' of gi
t
@git
.
g
roma
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-22
David van der S
p
oel
F
i
x
e
d
atompr
o
p such
that i
t
(again) only
read
s
th
e
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
Dav
i
d van der S
p
oel
F
i
xed comment
f
or
g
_
energy -h as well
.
commit
|
commitdiff
|
tree
2010-01-21
Davi
d
van der Spoel
Fi
x
ed erroneous implementation
o
f
c
alculation of Cp
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David va
n
der S
p
oel
Made programs less verbose a
b
out atomprops and about
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
Dav
i
d van de
r
Spoel
Fix
e
d help output i
n
g
_energ
y
such that the fluctuation
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David
v
a
n der Spoel
Merge bra
n
ch
'master' of git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-21
Da
v
id
van der Spoel
Added proper
f
luctua
t
i
on out
p
ut t
o
g_energy
.
Now we
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
Da
v
id van
d
e
r Spoel
Merg
e
bra
n
ch 'master' of git@git
.
gr
o
macs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-19
Davi
d
v
a
n der
Spoel
Merge branch
'
master'
o
f git@
g
it
.
gro
m
acs
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2009-12-21
David van
d
er
S
poel
Merge branch 'master
'
of gi
t
@git
.
g
romacs
.
o
r
g:gr
o
macs
commit
|
commitdiff
|
tree
2009-12-14
David van der
Sp
o
el
Mer
g
e
b
r
anch 'mast
e
r' of git@git
.
grom
a
cs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-12-01
David
van der Spoel
M
erge branch
'maste
r
'
o
f git@git
.
g
r
omacs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2009-12-01
David va
n
de
r
Spoel
M
e
r
ge branch
'master' of
git@git
.
gro
m
ac
s
.
org
:
gromacs
commit
|
commitdiff
|
tree
2009-11-30
David van
de
r
S
p
oel
Merge branch 'master' o
f
git@git
.
grom
a
c
s
.
o
r
g
:gr
o
macs
commit
|
commitdiff
|
tree
2009-11-15
D
a
vid van der Spoel
M
erg
e
branch 'ma
s
ter'
of git@git
.
gromacs
.
org
:
groma
c
s
commit
|
commitdiff
|
tree
2009-11-10
David va
n
der Spo
e
l
Merge branch 'ma
s
ter' of g
i
t
@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-10-25
David van der Spoel
Merge bran
c
h 'mast
e
r' of
g
it@git
.
groma
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2009-10-16
D
avid v
a
n der Spoel
Mer
g
e branch '
m
aster
'
of git@git
.
gromacs
.
org:
g
ro
m
acs
commit
|
commitdiff
|
tree
2009-09-17
David van
de
r
Sp
o
el
Me
r
ge br
a
nch
'
mast
e
r' of git@git
.
gromacs
.
org
:
gromacs
commit
|
commitdiff
|
tree
2009-09-14
Dav
i
d van der S
p
oel
Me
r
ge
b
r
a
nch 'ma
s
ter'
of git@gi
t
.
gromacs
.
org:g
r
o
m
ac
s
commit
|
commitdiff
|
tree
2009-09-02
Davi
d
van
d
er Spoel
Me
r
ge br
a
nch 'ma
s
ter' of gi
t
@
g
i
t
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-09-02
Da
v
i
d van der
S
poe
l
Merg
e
bra
n
ch
'
master' of git@git
.
gromacs
.
org:groma
c
s
commit
|
commitdiff
|
tree
2009-08-31
Dav
i
d van
der Spoel
Merge branch 'master' of
git@git
.
gromacs
.
org
:
g
r
oma
c
s
commit
|
commitdiff
|
tree
2009-08-27
David van der Spoel
Mer
g
e bran
c
h 'm
a
ster' of
g
i
t
@git
.
gromac
s
.
org:
g
romacs
commit
|
commitdiff
|
tree
2009-08-27
David van der Spoel
Ad
d
ed fata
l
error
commit
|
commitdiff
|
tree
2009-08-27
Dav
i
d van der Spoel
Made ou
t
p
ut spa
c
i
er
commit
|
commitdiff
|
tree
2009-08-11
David
van der Spoel
M
e
rg
e
branch 'mast
e
r' of gi
t
@git
.
g
r
omacs
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2009-08-11
Dav
i
d van der
S
po
e
l
Fi
x
ed
a cou
p
l
e
of thi
n
gs
related to new residue nu
m
b
e
rin
g
.
commit
|
commitdiff
|
tree
2009-08-04
Dav
i
d van der Spoel
Fixed i j b
b
u
g
.
commit
|
commitdiff
|
tree
2009-08-04
David van de
r
S
p
oel
Added
extra out
p
ut
commit
|
commitdiff
|
tree
2009-08-04
David van der Spoel
M
erge bran
c
h
'master' of
git
@
gi
t
.
g
romacs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2009-08-04
David van de
r
Spoel
Fixed
b
u
gs
commit
|
commitdiff
|
tree
2009-07-31
Davi
d
v
a
n der Spoel
A
dded c
o
mments an
d
citation
commit
|
commitdiff
|
tree
2009-07-31
David van der Spoel
Re-add
e
d ehole: now in working shape
commit
|
commitdiff
|
tree