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Made new programs compile with gcc -pedantic.
2011-04-04
Da
v
id
v
an
d
er Spoel
Mad
e
new
programs
c
ompile w
i
th gcc
-
p
e
dan
t
i
c
.
commit
|
commitdiff
|
tree
2011-04-04
Davi
d
van
d
er Spoel
Added 1 anal
y
sis
tool manual
.
commit
|
commitdiff
|
tree
2011-04-04
David van
d
er Sp
o
el
Mer
g
e
branch 're
l
e
a
se-4-5-patches
'
into o
r
derparm
commit
|
commitdiff
|
tree
2011-04-04
David va
n
der S
p
oel
Lates
t
fixes from Bjorn S
t
e
e
n Saethre
commit
|
commitdiff
|
tree
2011-03-24
David van der
S
poel
A
d
ded Bj
o
rn's code, i
m
pl
e
m
e
nted running average f
i
lter
i
n
g
.
commit
|
commitdiff
|
tree
2011-03-05
David van
d
er Spoel
Merg
e
branch 'release-4-5
-
patches' of gi
t
@git
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2011-03-05
D
avid van der Spoel
Fix
e
d SE
G
V in en
e
conv when
u
s
ing the
-
e fla
g
.
commit
|
commitdiff
|
tree
2011-01-30
Dav
i
d van
d
er Sp
o
el
Fixed
more
PB
C
and i
n
dexi
n
g
s
t
uff
.
commit
|
commitdiff
|
tree
2011-01-30
David van der Spoel
Fixed typo
.
commit
|
commitdiff
|
tree
2011-01-30
David van der Spoe
l
Me
r
ge branch 'rele
a
se-4-5-patches' in
t
o
orderparm
commit
|
commitdiff
|
tree
2011-01-29
D
a
v
id va
n
der
Spoel
Merg
e
branch 'rele
a
se-4-5-patch
e
s' of g
i
t@gi
t
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2011-01-29
David van
d
er Spoel
Added
c
ode i
n
g_nmeig to compute the q
u
antum
corrections
.
.
.
commit
|
commitdiff
|
tree
2011-01-26
David van der Sp
o
el
Merge branch 'release-4-5-patch
e
s' of
gi
t
@git
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2010-12-26
Dav
i
d van der Spoel
M
erge b
r
a
n
ch
'rele
a
s
e
-4-5-patches' of git
@
git
.
grom
a
cs
.
.
.
commit
|
commitdiff
|
tree
2010-12-25
David van d
e
r Sp
o
el
A
d
d
ed warning in g_di
p
oles
commit
|
commitdiff
|
tree
2010-12-09
Dav
i
d van de
r
Spo
e
l
Added fatal
error
for
when people use e
n
e
rgy
f
il
e
s
.
.
.
commit
|
commitdiff
|
tree
2010-11-26
David van der Spoe
l
Fixed S
E
GV bug in g_sham
.
commit
|
commitdiff
|
tree
2010-11-02
David van
der Spoel
Fixed bug 608 by throwing a fatal error
i
n gromp
p
.
commit
|
commitdiff
|
tree
2010-10-07
David van der Spoel
Fixed comp
i
la
t
ion
i
s
sues with C99 compatibility
.
commit
|
commitdiff
|
tree
2010-10-07
David van der Spoel
Fixes
a
n
d
s
mall a
d
ditions to g_wham, due t
o
J
ochen
.
.
.
commit
|
commitdiff
|
tree
2010-09-25
David v
a
n der Sp
o
e
l
Adde
d
softwar
e
-r
e
lated quo
t
e
commit
|
commitdiff
|
tree
2010-09-20
David van der Spoel
Mer
g
e branch 'release-4-
5
-patche
s
' of git@g
i
t
.
groma
c
s
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
David van der Sp
o
el
Fixed bug ht
t
p:/
/
bugzilla
.
gromacs
.
org/show_bug
.
cg
i
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
David van der Spoel
F
ixed
b
ug 4
6
7 realting t
o
p
db2gmx outp
u
t o
f
t
h
e wate
r
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
David van der Spoel
Ad
d
ed citatio
n
for
scattering fact
o
rs
.
Used
in g_rdf
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
D
a
v
id van der Spoel
Added more a
t
oms to th
e
scattering fact
o
r data
file
.
commit
|
commitdiff
|
tree
2010-07-12
Dav
i
d van der Spoel
M
erge branch
'm
a
ster' of gi
t
@g
i
t
.
g
r
oma
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-12
David van der Spoel
Added initialization
o
f pbc struct in genborn
.
c
.
commit
|
commitdiff
|
tree
2010-07-09
David van der Spoel
Add
e
d initialization
o
f pbc structure before calc
_
gb_forc
e
s
.
.
.
commit
|
commitdiff
|
tree
2010-07-07
Da
v
id van der Spoel
Fixed miserable bu
g
in commrec
.
h
where an int array
.
.
.
commit
|
commitdiff
|
tree
2010-07-06
David van de
r
Spoel
Fixed bug in gmx_sumf_com
m
where
a
doubl
e
array was
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
D
avid v
a
n
der Sp
o
el
Increased buffer size fo
r
rea
d
ing in
a
whole
file at
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David
v
an der Spoel
Added
m
u
lti
r
egre
s
si
o
n an
a
lysis t
o
g_an
a
l
yze
.
See
i
nf
o
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
Davi
d
v
an der Spoel
F
i
x
ed comp
i
latio
n
i
ssue in geminate
.
c due t
o
non-defined
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David van der Sp
o
e
l
Merge branc
h
'master' of git@git
.
grom
a
cs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-02
David v
a
n der Spoel
Merge branc
h
'ma
s
t
e
r' of git@g
i
t
.
gromacs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-04-12
Dav
i
d
v
a
n d
e
r Spo
e
l
Merge branch
'
maste
r
' of gi
t
@
g
it
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-04-12
David van der S
p
o
el
Ch
a
nge
d
t
h
e
outpu
t
of topology f
i
les to include
the
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
David v
a
n
d
er Spoel
M
erge b
r
anch 'maste
r
' o
f
git@git
.
gromacs
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2010-04-06
Davi
d
van der Spoel
Added statement to s
e
t rtp t
o
NULL
.
commit
|
commitdiff
|
tree
2010-04-06
David va
n
der Spoel
R
evert "Added arg
u
m
e
nt rtpname to t_atom
s
_set_resinfo
.
.
.
commit
|
commitdiff
|
tree
2010-03-10
David van der
S
poel
M
e
rge branch 'm
a
st
e
r' of git@git
.
gromacs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2010-03-10
David van der Spoel
Added r
o
utine add_
t
_atoms
to increase the length of
.
.
.
commit
|
commitdiff
|
tree
2010-02-15
Da
v
id v
a
n
der
S
poel
U
pdated
commit
|
commitdiff
|
tree
2010-02-09
David van der Spoe
l
Merge
bran
c
h 'master'
o
f g
i
t
@
git
.
g
r
o
m
acs
.
o
r
g:grom
a
c
s
commit
|
commitdiff
|
tree
2010-02-09
David
van der Spoel
A
d
ded
an empty line t
o
shar
e
/html/Makefil
e
.
a
m
to fool
.
.
.
commit
|
commitdiff
|
tree
2010-02-06
D
a
vid van d
e
r
Sp
o
el
F
i
xed h
t
mld
i
r stuf
f
.
commit
|
commitdiff
|
tree
2010-02-03
David
v
an der Spoel
Remo
v
ed
F
F
.
d
a
t
from sha
r
e/top/Makefile
.
am
commit
|
commitdiff
|
tree
2010-01-31
David van
der Spo
e
l
Merge branch '
m
aster'
of g
i
t@gi
t
.
gromacs
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2010-01-31
Davi
d
van d
e
r Spoel
Ad
d
ed f
i
le type
.
cub for Ga
u
ssian cube fil
e
s
.
commit
|
commitdiff
|
tree
2010-01-28
David van
d
er Spoel
Mer
g
e branch
'
master'
o
f
git@git
.
gromacs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2010-01-28
David van
der Sp
o
el
Adde
d
-
n
constr
o
ption to g_e
n
ergy in
order
t
o get c
o
rrect
.
.
.
commit
|
commitdiff
|
tree
2010-01-28
Da
v
id van der
S
poel
Renamed fu
n
ction in call to
lo
w
_gmxlibf
n
commit
|
commitdiff
|
tree
2010-01-23
David v
a
n der Spoel
Add
e
d a
q
uote
.
commit
|
commitdiff
|
tree
2010-01-22
David van der Spoel
Me
r
g
e branch 'master'
o
f git@git
.
groma
c
s
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2010-01-22
D
avi
d
van der Spoe
l
Added mis
s
ing in
i
tiation state
m
ents in atompro
p
following
.
.
.
commit
|
commitdiff
|
tree
2010-01-22
David
van der Spoel
Merge
bran
c
h 'm
a
s
t
er' of
g
i
t@git
.
g
romacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-22
David van der Spoel
F
ixed atom
p
rop s
u
ch
t
hat it (agai
n
) on
l
y reads t
h
e
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David van de
r
Spoel
F
i
xed comment fo
r
g_energy -h
a
s well
.
commit
|
commitdiff
|
tree
2010-01-21
David van
d
er Spoel
Fix
e
d
erroneous implementa
t
ion
of calculatio
n
o
f
Cp
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David van
d
er
S
poel
Made
p
r
o
gr
a
ms less verbose about ato
m
props
a
nd ab
o
ut
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David va
n
der Spoel
Fixed help outp
u
t in g
_
energy
s
uc
h
that
t
he fl
u
ct
u
ation
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
D
av
i
d
van der Spoel
Merge branch '
m
a
ster' of gi
t
@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-21
David
van d
e
r Spoel
Added proper f
l
uct
u
ation output to g_energy
.
N
o
w
w
e
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David van der Spoel
Merge b
r
anc
h
'
m
a
ster' of git@git
.
groma
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-19
David van
d
e
r Spo
e
l
Merge branch
'master' of
g
i
t
@git
.
g
r
omacs
.
o
r
g:grom
a
c
s
commit
|
commitdiff
|
tree
2009-12-21
David van
d
er Spoel
Merg
e
branch 'master' of git@gi
t
.
g
roma
c
s
.
org:g
r
om
a
cs
commit
|
commitdiff
|
tree
2009-12-14
David van der Spoel
Mer
g
e
branch 'master' of git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-12-01
David van
d
er Spoel
Mer
g
e b
r
anch 'master' of gi
t
@git
.
g
r
omacs
.
org
:
gromacs
commit
|
commitdiff
|
tree
2009-12-01
D
a
vid
van der Spoe
l
Merge
branch 'master' of git@git
.
gromacs
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2009-11-30
Dav
i
d van der Spoel
M
e
rg
e
bra
n
c
h
'mas
t
er' of git@git
.
gr
o
m
acs
.
or
g
:
gromacs
commit
|
commitdiff
|
tree
2009-11-15
David va
n
der Spoel
M
e
r
ge b
r
anch 'master' o
f
gi
t
@git
.
groma
c
s
.
o
rg:grom
a
c
s
commit
|
commitdiff
|
tree
2009-11-10
Da
v
id v
a
n der Spoel
Merge
b
ra
n
ch 'master' o
f
git@git
.
g
romacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-10-25
Davi
d
van der
S
p
oel
Me
r
ge
b
ranch 'master'
of git@git
.
grom
a
cs
.
org
:
gromacs
commit
|
commitdiff
|
tree
2009-10-16
David van der
Spoel
M
e
rg
e
br
a
n
ch 'master' of git@git
.
gromacs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2009-09-17
David van der
S
poel
Mer
g
e branch 'master' of git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-09-14
Dav
i
d
van der Spoel
Merge
branch 'master' of git@g
i
t
.
g
romacs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2009-09-02
Da
v
i
d
van der Spoel
Merg
e
branch
'
mas
t
er' of git@git
.
g
r
omacs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2009-09-02
David van der S
p
oel
Merge br
a
nch 'mas
t
er'
of git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-08-31
David
van der Spoe
l
M
erge
branch 'master' of g
i
t@git
.
gromacs
.
org:
g
romacs
commit
|
commitdiff
|
tree
2009-08-27
David
v
an d
e
r Spoel
Me
r
ge bra
n
ch 'm
a
s
t
er' of git@git
.
g
r
omacs
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2009-08-27
Da
v
id van der Spo
e
l
Ad
d
ed fatal
e
rror
commit
|
commitdiff
|
tree
2009-08-27
Dav
i
d van
der Spo
e
l
Made output
spacier
commit
|
commitdiff
|
tree
2009-08-11
Dav
i
d van der Spoe
l
Merge branc
h
'
mas
t
e
r
' of git@gi
t
.
gr
o
macs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-08-11
Dav
i
d van der Spoel
Fi
x
ed a couple of things related
t
o new r
e
sidue numbering
.
commit
|
commitdiff
|
tree
2009-08-04
David van der
S
poel
Fixed i j
bbug
.
commit
|
commitdiff
|
tree
2009-08-04
D
avid van de
r
Spoel
Added extra outp
u
t
commit
|
commitdiff
|
tree
2009-08-04
David van der Spoel
Merge branch 'master' of
git@git
.
gro
m
a
cs
.
o
r
g:
g
romacs
commit
|
commitdiff
|
tree
2009-08-04
David van de
r
Spoel
Fix
e
d
b
u
gs
commit
|
commitdiff
|
tree
2009-07-31
Davi
d
van der Spoel
Added comments and cit
a
tio
n
commit
|
commitdiff
|
tree
2009-07-31
Da
v
id
v
a
n
de
r
Sp
o
el
Re-added eh
o
le:
n
ow in working shape
commit
|
commitdiff
|
tree