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Fixed Makefile.am leading to warnings.
2010-06-18
David van der Spoe
l
Fixed Makefile
.
am leading to war
n
ings
.
commit
|
commitdiff
|
tree
2010-06-14
David va
n
d
e
r
Sp
o
e
l
Fixed
m
ake_edi
.
c
commit
|
commitdiff
|
tree
2010-06-14
Dav
i
d
v
a
n der
S
poel
Merge b
r
a
n
ch 'mas
t
e
r
'
of git
.
g
r
oma
c
s
.
org
:
gromacs
commit
|
commitdiff
|
tree
2010-06-14
David van der Spoel
Added more f
i
xes in comment texts, gen
e
r
o
u
sly pr
o
vide
d
.
.
.
commit
|
commitdiff
|
tree
2010-06-12
David
van der Spoel
Fix
e
d a lot
o
f spellin
g
errors
i
n commen
t
s and documentation
.
.
.
commit
|
commitdiff
|
tree
2010-06-11
Da
v
id van der Spo
e
l
Merge branch 'm
a
ster' of git
.
g
r
omac
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-11
David van de
r
S
p
o
el
Fixe
d
force field files for AT
P
i
n ord
e
r
t
o clear bug
commit
|
commitdiff
|
tree
2010-06-10
David
v
a
n der Spoel
Merge branch 'master' of git
.
gro
m
acs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
Made lege
n
d more or less work in g_chi
.
Don't know
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
Dav
i
d
van der S
p
oel
F
ixed SEGV in g_chi
a
s d
e
scribed
i
n bug 4
3
0
.
commit
|
commitdiff
|
tree
2010-06-10
D
avid va
n
d
e
r Spoel
Adde
d
option -nop
b
c
to g_rmsdist in
order to fix
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
Peda
n
tic c
h
ange in the che
c
k
whether a
f
ilenam
e
is
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
D
a
vid van der Spoel
Rena
m
ed some programs to follow the g_ doctr
i
ne: luck
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
C
l
eane
d
u
p
and renamed files
i
n ngmx dir
e
ctor
y
to better
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
Davi
d
van
d
er Spoel
Re
n
amed som
e
files in a roundabout way to a
d
here to
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
Re
m
oved average
.
c, that functionality is now in
g
_analyze
.
commit
|
commitdiff
|
tree
2010-06-10
David
v
an
der Spoel
Fixed str
a
n
ge typo i
n
gmx_d
i
h
.
c
commit
|
commitdiff
|
tree
2010-06-06
David van der Spoel
M
o
ved warning
m
e
s
sag
e
in add_atom
t
y
p
e
t
o b
e
print
e
d
.
.
.
commit
|
commitdiff
|
tree
2010-06-03
Dav
i
d van de
r
Spoel
Made x2to
p
(
very) slightly functio
n
a
l
again
.
Stil
l
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoe
l
Changed error me
s
sage for settl
e
problem
s
, such
t
hat
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
D
avid van der S
p
oel
Added explic
i
t angle i
n
ACE dec
l
a
ration in gromacs
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
D
avid van der Spoel
F
i
xed type in gmx_
m
o
rph
.
c:
efTRO
-
>
efTRX which lea
d
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van de
r
Spoel
F
ix
e
d bug 396
.
I
n fact it was already f
i
xed part
l
y
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoel
Fixed bu
g
401
by im
p
l
e
menting the proposed patch th
a
t
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van de
r
Spoe
l
Fixed bug
3
81
b
y adding the number of the firs
t
a
tom
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
D
a
vid
v
an der S
p
o
el
Fixed bug 349
.
The file made with the -vis
o
pt
i
on ha
s
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
Dav
i
d
v
an der Spoel
Merge br
a
nch 'master'
o
f g
i
t
.
gro
m
acs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoel
Removed option CAN_DT fro
m
g
_
msd,
since i
t
cannot handle
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David va
n
der Spoel
Increased buf
f
er size for
r
eading in a who
l
e
f
ile at
.
.
.
commit
|
commitdiff
|
tree
2010-05-25
D
avid van der Sp
o
el
Merge
b
ranch
'ma
s
ter' of
g
i
t
.
gromacs
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2010-05-25
David van de
r
Spoel
A
d
d
ed
one more!
commit
|
commitdiff
|
tree
2010-05-24
David va
n
der
Spoel
Remov
e
d C++ style commen
t
s in mdrun
.
commit
|
commitdiff
|
tree
2010-05-21
David van der Spoel
Fixed
compilation warnings
and removed
s
puriou
s
C+
.
.
.
commit
|
commitdiff
|
tree
2010-05-21
David van der Spoel
Added
1
commit
|
commitdiff
|
tree
2010-05-20
David van der Spoel
Made g_analyze compi
l
e again, but ot link yet
.
commit
|
commitdiff
|
tree
2010-05-19
D
avid va
n
der S
p
oel
Merge branch 'master' of g
i
t
.
gromacs
.
org:gromac
s
commit
|
commitdiff
|
tree
2010-05-19
David van der Spoel
Added check
i
n
re
a
d_pdb fo
r
exis
t
ence of t_resi
n
fo
.
.
.
commit
|
commitdiff
|
tree
2010-05-18
David van
d
er Spoel
Added a
c
ool
quote
,
a
n
d
removed
two comma'
s
in openmp
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David van der Spoel
Merge branch 'master' of git
.
gromacs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2010-05-16
D
a
vid
v
an der Spo
e
l
Fixed scattering functio
n
c
ode in g
_
rdf
.
A new fil
e
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David van der Spoel
Added
multi regression analysis to g_analy
z
e
.
S
e
e
i
nfo
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David va
n
der Spoel
Fixed com
p
ilation issue in geminate
.
c d
u
e
to non-d
e
fi
n
ed
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David van
der Sp
o
el
Merge branch 'm
a
ster'
of gi
t
@g
i
t
.
gromacs
.
org
:
gro
m
acs
commit
|
commitdiff
|
tree
2010-05-12
Dav
i
d va
n
der Spoe
l
Merge branch '
m
aster' of git
.
gromacs
.
org:
g
romacs
commit
|
commitdiff
|
tree
2010-05-12
David van der Spoel
Delted two
mo
r
e
superfluous files
commit
|
commitdiff
|
tree
2010-05-11
D
a
vid van der Spoel
Cleaned
u
p i
n
top director
y
.
Moved a f
e
w old itp files
.
.
.
commit
|
commitdiff
|
tree
2010-05-11
D
a
v
i
d van der Spoel
Move
d
phosp
h
a
t
e files into gmx
.
ff di
r
ectory
.
commit
|
commitdiff
|
tree
2010-05-11
David van der Spo
e
l
Moved propanol itp
file top oplsaa
.
ff, removed two
.
.
.
commit
|
commitdiff
|
tree
2010-05-02
Dav
i
d
van der
Spoel
Merge b
r
anch 'master' of git@g
i
t
.
groma
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-04-30
Dav
i
d
v
an d
e
r Spoel
Added one
commit
|
commitdiff
|
tree
2010-04-26
David van der Spoel
M
ade histogr
a
m
m
in
g
sli
g
htly
m
o
re
f
lexible
.
Used
i
n
.
.
.
commit
|
commitdiff
|
tree
2010-04-12
D
a
v
i
d v
a
n der Spoel
Merge bra
n
ch 'master'
of git@git
.
gromacs
.
o
rg
:
gromacs
commit
|
commitdiff
|
tree
2010-04-12
David
van
d
er Spoel
C
hanged the o
u
tput of topol
o
gy files to include the
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
David
v
a
n
der Spoel
Merge bran
c
h '
m
aster' of git@git
.
gr
o
mac
s
.
org:gromac
s
commit
|
commitdiff
|
tree
2010-04-06
David
v
an der
Sp
o
el
Added stateme
n
t
to set rtp to NULL
.
commit
|
commitdiff
|
tree
2010-04-06
David van der Spoel
Revert "A
d
de
d
a
r
g
u
ment
rtp
n
ame to t_atoms_set
_
resinfo
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
Da
v
id
v
a
n
d
e
r Spoel
Added
a
rg
u
ment rt
p
n
ame to t_atoms_set_res
i
nfo
t
o avoid
.
.
.
commit
|
commitdiff
|
tree
2010-04-04
David van der Spoel
Added o
n
e
.
commit
|
commitdiff
|
tree
2010-04-04
D
a
vid van der Spoel
Merge branch
'
mast
e
r' of git
.
gromacs
.
o
rg:
g
romacs
commit
|
commitdiff
|
tree
2010-03-31
Dav
i
d van der Spoel
Added one
commit
|
commitdiff
|
tree
2010-03-12
Davi
d
van der Spoel
Merge
b
ranch 'master
'
of g
i
t
.
gromacs
.
org:gro
m
a
cs
commit
|
commitdiff
|
tree
2010-03-12
David van der Spoel
Added
f
lush
after writing
to
d
ebug file
commit
|
commitdiff
|
tree
2010-03-11
David v
a
n der
S
p
o
el
Aded function copy_t_ato
m
s, updated functio
n
add_t_ato
m
s
.
.
.
commit
|
commitdiff
|
tree
2010-03-10
David van de
r
Spoel
M
e
rge bran
c
h '
m
a
st
e
r' of gi
t
@git
.
g
romacs
.
or
g
:grom
a
cs
commit
|
commitdiff
|
tree
2010-03-10
David v
a
n der Spoel
Added rou
t
i
ne add_t_atoms t
o
increase the leng
t
h
o
f
.
.
.
commit
|
commitdiff
|
tree
2010-02-15
Da
v
id van der S
p
o
e
l
Updated
commit
|
commitdiff
|
tree
2010-02-14
Davi
d
van der Spoel
Adde
d
function to
i
ncrease the array si
z
es in
a t_atoms
.
.
.
commit
|
commitdiff
|
tree
2010-02-13
Davi
d
van der Spoel
Repl
a
ced some
s
trcpy by strnc
p
y
to avoid ove
r
flows
.
commit
|
commitdiff
|
tree
2010-02-09
D
a
v
i
d van der Spoel
Merge br
a
n
c
h 'master'
o
f g
i
t@
g
i
t
.
gromacs
.
or
g
:
g
romacs
commit
|
commitdiff
|
tree
2010-02-09
Dav
i
d
v
an der Spoe
l
Added a
n
empty line to share
/
html
/
Mak
e
file
.
am to foo
l
.
.
.
commit
|
commitdiff
|
tree
2010-02-06
David van
der Spoel
F
i
xe
d
htmldir stuff
.
commit
|
commitdiff
|
tree
2010-02-06
D
avid van
d
er Spoel
Re
p
lace
d
two
s
trc
p
y by strncp
y
in pdbio
.
c to preven
t
.
.
.
commit
|
commitdiff
|
tree
2010-02-05
David van d
e
r Spoel
C
onfig
u
re now
uses
the --htmldir
option
.
commit
|
commitdiff
|
tree
2010-02-05
David v
a
n der Spoel
C
o
nfigure now uses the --htmld
i
r optio
n
.
commit
|
commitdiff
|
tree
2010-02-05
David van d
e
r Spoel
Merge bra
n
ch '
m
aster' of git
.
gr
o
macs
.
org:grom
a
c
s
commit
|
commitdiff
|
tree
2010-02-03
D
a
vid van der Sp
o
el
Removed FF
.
dat from share/top/Makefi
l
e
.
a
m
commit
|
commitdiff
|
tree
2010-02-01
David van der Spoel
Merge branch 'maste
r
'
of git
.
gromacs
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2010-01-31
Da
v
id van der Spo
e
l
Merg
e
b
r
a
n
ch
'
master' of gi
t
@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-31
Da
v
id van de
r
Spoel
A
d
ded file
type
.
cub f
o
r Ga
u
ssian
cube
f
il
e
s
.
commit
|
commitdiff
|
tree
2010-01-28
David van der Spoel
Merge
branch 'master' of git@
g
i
t
.
g
r
omac
s
.
org:groma
c
s
commit
|
commitdiff
|
tree
2010-01-28
David van der Spo
e
l
Add
e
d -
n
co
n
s
tr op
t
ion to g_e
n
ergy in order to get corre
c
t
.
.
.
commit
|
commitdiff
|
tree
2010-01-28
D
a
vid va
n
der Spoel
Renamed function in c
a
ll to low
_
gmxlibfn
commit
|
commitdiff
|
tree
2010-01-28
David van der
S
p
oel
Ad
d
ed 1
.
commit
|
commitdiff
|
tree
2010-01-27
David van der
S
poel
N
o
w
I've added a
l
l the Make
f
ile
.
am
f
or
t
he force fiel
d
s
.
commit
|
commitdiff
|
tree
2010-01-27
David van
d
er Spoel
F
i
xe
d
Makef
i
le
.
am in sha
r
e/t
o
p
.
Wi
l
l add the
M
akefile
.
.
.
commit
|
commitdiff
|
tree
2010-01-26
David van der Spoel
Mer
g
e
b
ranch 'master' of git
.
g
ro
m
acs
.
org:g
r
o
macs
commit
|
commitdiff
|
tree
2010-01-26
David van der
S
poe
l
clarified comment
a
b
out water optimization
commit
|
commitdiff
|
tree
2010-01-23
David van der Sp
o
el
Added a quote
.
commit
|
commitdiff
|
tree
2010-01-22
David v
a
n der S
p
oel
Me
r
ge
branch 'master' of git@gi
t
.
gromacs
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2010-01-22
David van der S
p
oel
Ad
d
e
d mi
s
sing initiation s
t
a
tement
s
in a
t
omprop foll
o
wi
n
g
.
.
.
commit
|
commitdiff
|
tree
2010-01-22
David van der
S
poel
Merge branch 'maste
r
' o
f
git@git
.
g
romacs
.
org:g
r
o
macs
commit
|
commitdiff
|
tree
2010-01-22
Da
v
id van der
Spoel
F
ixed ato
m
prop such
t
hat
i
t (again) only reads the
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David van der Spoel
Fixed comme
n
t
for g_energy -h as well
.
commit
|
commitdiff
|
tree
2010-01-21
David van
der Spoel
Fixe
d
er
r
o
ne
o
us impleme
n
tation of calculation of Cp
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
Davi
d
van der Spoel
Made programs le
s
s verbos
e
abo
u
t ato
m
pro
p
s
a
nd about
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David
va
n
d
er Spoel
Fi
x
ed he
l
p
output i
n
g
_
e
nergy such
t
hat the fluctuat
i
on
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David v
a
n
d
er
S
poel
Merge branch 'master' of git@gi
t
.
gromacs
.
org:gromac
s
commit
|
commitdiff
|
tree
2010-01-21
Davi
d
va
n
der
Spoe
l
A
d
ded proper
fluctu
a
t
i
on outpu
t
to g_e
n
ergy
.
N
ow we
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David va
n
der
S
poel
Merge branch '
m
as
t
er' o
f
g
i
t
@
gi
t
.
gromacs
.
org:
g
roma
c
s
commit
|
commitdiff
|
tree
2010-01-19
David van der Sp
o
e
l
Merge branch 'master' of git@
g
it
.
g
romacs
.
o
r
g:g
r
oma
c
s
commit
|
commitdiff
|
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