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Made removing pbc non-static. This affects many analysis tools and small
2010-07-02
David van
d
er
Spoel
Made removing pbc n
o
n-static
.
This affects man
y
analysis
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
Davi
d
van d
e
r
S
p
oel
Merge branch
'master' of git
.
gromacs
.
org
:
gromacs
commit
|
commitdiff
|
tree
2010-07-02
David
van
der Spoel
Fixe
d
bug http://bu
g
zilla
.
gromacs
.
or
g
/show_bug
.
cgi
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
David van
d
er Spoel
Fixed http://bugzilla
.
gromacs
.
org/
s
ho
w
_bug
.
cgi?id=457
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
David van der Spoel
Merge branch 'maste
r
'
o
f
gi
t
.
g
romacs
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2010-06-30
David v
a
n de
r
Spoel
F
i
xe
d
bug in b-fa
c
tors output by g_c
o
nfrms
.
They were
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David van der Spoel
A
d
ded mi
s
si
n
g argument step to
t
ro
t
ter_
u
p
d
a
t
e
.
How
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David van d
e
r Spoel
Merge b
r
an
c
h
'master' of git
.
g
romacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-27
Da
v
id
van der Spoel
Updat
e
d
C
MakeLists
.
txt in ngmx
d
ir
e
ctory t
o
exclude
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David van der
Spoel
Fixed m
a
ny
i
ssues rega
r
d
i
ng to
compilation wit
h
C+
.
.
.
commit
|
commitdiff
|
tree
2010-06-18
Davi
d
van der Spoel
F
ix
e
d Make
f
ile
.
am
l
eading to war
n
in
g
s
.
commit
|
commitdiff
|
tree
2010-06-14
Da
v
id
v
an der Spo
e
l
F
i
xe
d
ma
k
e
_edi
.
c
commit
|
commitdiff
|
tree
2010-06-14
D
avi
d
v
a
n der Spoel
Mer
g
e branc
h
'master
'
of git
.
gromacs
.
or
g
:grom
a
cs
commit
|
commitdiff
|
tree
2010-06-14
D
av
i
d
v
an der S
p
oel
Added more fixes in comme
n
t te
x
ts, generously p
r
ovide
d
.
.
.
commit
|
commitdiff
|
tree
2010-06-12
D
a
v
i
d
van der Spoel
Fi
x
ed a lot of spellin
g
errors in c
o
mments a
n
d do
c
u
m
ent
a
tion
.
.
.
commit
|
commitdiff
|
tree
2010-06-11
Dav
i
d
v
an
d
er Spoel
Merge br
a
nch 'ma
s
t
e
r' of git
.
gromacs
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2010-06-11
D
avid van der
S
poel
Fixed
force
field files for ATP i
n
or
d
e
r to clear bug
commit
|
commitdiff
|
tree
2010-06-10
David van d
e
r Spoel
Merge branch 'ma
s
te
r
' of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-10
D
avid van
der
S
poel
Made le
g
e
n
d mo
r
e or less
work
i
n g_ch
i
.
Don't k
n
o
w
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David
v
an der
Spoel
F
i
xed SEGV in g_chi as described in
b
u
g 430
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
Added option -nopbc to g_rmsdist in o
r
der
t
o fix
commit
|
commitdiff
|
tree
2010-06-10
David
v
an de
r
S
po
e
l
P
eda
n
tic change in the
check whether a filename is
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
Davi
d
van der
S
poel
Renamed some progr
a
ms to f
o
llow
the g_
d
oct
r
ine: luck
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David
v
an der Spo
e
l
Cl
e
aned up and
renam
e
d files i
n
ngm
x
directory to better
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
Renamed
s
o
me f
i
les
in a roundabout way
t
o adhere to
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David
van der Spoel
Remove
d
avera
g
e
.
c, that
functi
o
nality is now
in
g_anal
y
ze
.
commit
|
commitdiff
|
tree
2010-06-10
Davi
d
van der
S
poel
Fix
e
d strang
e
typo
i
n
gmx_dih
.
c
commit
|
commitdiff
|
tree
2010-06-06
Da
v
id van
de
r
S
p
oel
Move
d
w
a
rning message
i
n a
d
d_atomt
y
pe to b
e
printed
.
.
.
commit
|
commitdiff
|
tree
2010-06-03
D
a
vid van der S
p
oel
Mad
e
x2t
o
p (very)
s
lightl
y
function
a
l again
.
St
i
l
l
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoel
Chan
g
ed error messag
e
for settle pro
b
lems, suc
h
tha
t
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
Da
v
id van der Spoel
Ad
d
ed explicit angle in ACE declaration in gromacs
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David v
a
n d
e
r
Spoel
Fixed
type in gmx
_
morph
.
c: efTRO -> e
f
T
R
X which lead
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoel
Fixed bug 396
.
In f
a
ct it was
a
lready fixed partly
.
commit
|
commitdiff
|
tree
2010-06-02
D
avid van d
e
r Spoel
Fixed bug 4
0
1 by implementing
t
he propo
s
ed patch
t
hat
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
D
a
vi
d
van der
S
poel
Fixed bug 3
8
1
by adding the number of the first atom
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David
van der S
p
o
el
Fixed bug
349
.
The file made with the -vis opt
i
o
n ha
s
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoel
Mer
g
e branch 'ma
s
ter' of git
.
gromacs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoel
Removed opt
i
on CAN_D
T
from g_msd,
s
ince it
cannot ha
n
dle
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
D
a
vi
d
v
a
n
d
er
S
poel
Increased
b
u
f
fer size for reading in a who
l
e file at
.
.
.
commit
|
commitdiff
|
tree
2010-05-25
David van der Spoe
l
Me
r
ge bran
c
h 'master' of git
.
gromacs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-05-25
David van der Spoel
Added
o
ne more!
commit
|
commitdiff
|
tree
2010-05-24
D
avid van der Spoel
Re
m
oved C++ style comm
e
nt
s
in md
r
un
.
commit
|
commitdiff
|
tree
2010-05-21
David van der
S
poel
F
ixed com
p
ilation w
a
rnin
g
s a
n
d
r
emo
v
ed
spurious C+
.
.
.
commit
|
commitdiff
|
tree
2010-05-21
David van der Sp
o
el
Added 1
commit
|
commitdiff
|
tree
2010-05-20
Da
v
id van
der Spoel
Mad
e
g_a
n
alyze compile
again, but ot
l
ink yet
.
commit
|
commitdiff
|
tree
2010-05-19
David
v
an der
Spoe
l
Merge b
r
a
n
c
h 'master
'
of git
.
gro
m
a
cs
.
o
rg:
g
romacs
commit
|
commitdiff
|
tree
2010-05-19
David v
a
n der Spoel
Added check
i
n
re
a
d_pdb for existenc
e
of t_
r
esin
f
o
.
.
.
commit
|
commitdiff
|
tree
2010-05-18
David va
n
der Spoel
Added a cool quote, and r
e
m
oved
t
wo co
m
ma's in openmp
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David v
a
n der Sp
o
el
M
e
r
ge b
r
a
n
ch
'
m
a
ste
r
' of
g
i
t
.
gr
o
mac
s
.
org:groma
c
s
commit
|
commitdiff
|
tree
2010-05-16
David
v
a
n der Spoel
Fixed scatte
r
i
n
g f
u
nction co
d
e in g_rdf
.
A new file
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David van der Spoe
l
Added mul
t
i regres
s
ion a
n
alysis to g_analyze
.
S
ee inf
o
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
D
a
vid van der Spoel
Fix
e
d co
m
pilation issue
in
ge
m
inate
.
c d
u
e to
non-defined
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David
v
a
n
der
Spoel
M
erge
b
ranch 'mas
t
er'
o
f git@git
.
g
roma
c
s
.
o
rg:gr
o
macs
commit
|
commitdiff
|
tree
2010-05-12
David van der
Spoel
M
e
rge branch 'master'
of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-12
D
a
vi
d
van der Spoel
Delted two mo
r
e
s
uperfluous
fil
e
s
commit
|
commitdiff
|
tree
2010-05-11
David
van der
Spoel
Clean
e
d up
in top dire
c
tory
.
Move
d
a few old
i
tp fi
l
es
.
.
.
commit
|
commitdiff
|
tree
2010-05-11
David van d
e
r
S
poel
Moved p
h
o
sphate files in
t
o gmx
.
ff directory
.
commit
|
commitdiff
|
tree
2010-05-11
David v
a
n der Spoel
Moved
propan
o
l itp
fi
l
e top oplsaa
.
ff
,
remo
v
ed tw
o
.
.
.
commit
|
commitdiff
|
tree
2010-05-02
David van der
Spoel
M
e
rge bra
n
ch 'master'
o
f git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-04-30
D
a
v
i
d van der Spoel
A
dde
d
o
ne
commit
|
commitdiff
|
tree
2010-04-26
David van der Spoe
l
Made histog
r
a
m
m
ing slig
h
tly
more flexible
.
U
sed in
.
.
.
commit
|
commitdiff
|
tree
2010-04-12
David van der Spoel
Merge
b
ra
n
ch 'master' of git
@
git
.
gr
o
macs
.
org:gromac
s
commit
|
commitdiff
|
tree
2010-04-12
D
avi
d
v
a
n de
r
S
p
o
el
C
h
ange
d
the out
p
ut of
t
opology
f
iles to
i
n
c
l
u
de
the
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
Dav
i
d
v
a
n de
r
S
po
e
l
Merge branch 'master' of git@git
.
g
r
o
m
acs
.
org
:
gromacs
commit
|
commitdiff
|
tree
2010-04-06
Da
v
id van der Spo
e
l
Adde
d
st
a
temen
t
to set rtp to NULL
.
commit
|
commitdiff
|
tree
2010-04-06
David van
d
er S
p
oel
R
e
ver
t
"Added argument r
t
pname to t
_
atoms_set_resinfo
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
David van der Spoel
Added ar
g
ument
r
tpname t
o
t_at
o
ms
_
set_resinfo
t
o avoid
.
.
.
commit
|
commitdiff
|
tree
2010-04-04
David
v
an der Spoel
Added one
.
commit
|
commitdiff
|
tree
2010-04-04
David van der Spo
e
l
Merge branch 'master' of gi
t
.
gr
o
mac
s
.
o
r
g
:
gromacs
commit
|
commitdiff
|
tree
2010-03-31
David van der Spoel
A
d
ded
o
ne
commit
|
commitdiff
|
tree
2010-03-12
D
a
vid
van
der Spoel
M
e
r
ge bran
c
h 'master'
o
f git
.
gromacs
.
org:
g
romacs
commit
|
commitdiff
|
tree
2010-03-12
D
avid
v
a
n der S
p
o
el
Added f
l
ush
afte
r
w
ri
t
i
ng
to debu
g
file
commit
|
commitdiff
|
tree
2010-03-11
Dav
i
d
van der Spoel
Ade
d
function copy_t_
a
toms, u
p
dated function ad
d
_t_a
t
oms
.
.
.
commit
|
commitdiff
|
tree
2010-03-10
David van der Spoel
M
erg
e
branch '
m
aster' o
f
git
@
git
.
gromacs
.
o
r
g:gr
o
m
ac
s
commit
|
commitdiff
|
tree
2010-03-10
David van der Spoel
A
dde
d
routine add_
t
_
a
toms to inc
r
ease th
e
leng
t
h of
.
.
.
commit
|
commitdiff
|
tree
2010-02-15
David
van der
S
poel
Updated
commit
|
commitdiff
|
tree
2010-02-14
D
a
vid van der Spoel
Added function to increase the array sizes in
a
t_a
t
oms
.
.
.
commit
|
commitdiff
|
tree
2010-02-13
David van
d
er
S
poel
Replaced some
st
r
cpy by
s
t
rncpy to avoid o
v
erflow
s
.
commit
|
commitdiff
|
tree
2010-02-09
D
av
i
d va
n
der Spoel
M
e
r
g
e branch 'mas
t
er' of g
i
t@git
.
gromacs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2010-02-09
David van der Spoe
l
Added an
e
m
p
ty
l
ine to sha
r
e/h
t
ml/Makefile
.
am to f
o
ol
.
.
.
commit
|
commitdiff
|
tree
2010-02-06
Dav
i
d
van d
e
r
S
poel
Fixed html
d
ir stuff
.
commit
|
commitdiff
|
tree
2010-02-06
Da
v
id van der Spoel
Replaced two strcpy by strncpy in pdbio
.
c t
o
prevent
.
.
.
commit
|
commitdiff
|
tree
2010-02-05
Davi
d
van der Spoe
l
C
o
nfigure now u
s
es the --htmld
i
r option
.
commit
|
commitdiff
|
tree
2010-02-05
David van der Spoel
Co
n
figure now uses the --htmldir option
.
commit
|
commitdiff
|
tree
2010-02-05
D
a
vid
v
a
n de
r
Spoel
Mer
g
e branc
h
'
m
aster' of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-02-03
David van der Spoel
Removed F
F
.
dat f
r
o
m share/top/Makefile
.
am
commit
|
commitdiff
|
tree
2010-02-01
David va
n
der S
p
oel
Merge branch 'master
'
of git
.
gromacs
.
or
g
:g
r
o
macs
commit
|
commitdiff
|
tree
2010-01-31
David van der
S
poe
l
Merge branch
'
master'
o
f g
i
t@gi
t
.
gromacs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-01-31
Dav
i
d
v
an der
S
po
e
l
Added file type
.
c
ub f
o
r Gaussian cube files
.
commit
|
commitdiff
|
tree
2010-01-28
D
a
vid
v
a
n
d
e
r Spoel
M
e
r
ge b
r
anch 'm
a
s
t
e
r' of git@git
.
gromacs
.
or
g
:
g
romacs
commit
|
commitdiff
|
tree
2010-01-28
David van der Spoel
Added
-
nconstr option t
o
g_en
e
r
g
y
in or
d
er to get co
r
rect
.
.
.
commit
|
commitdiff
|
tree
2010-01-28
Dav
i
d van
d
er
S
poe
l
Renam
e
d function in call to
low_gmxlibf
n
commit
|
commitdiff
|
tree
2010-01-28
D
avi
d
van d
e
r Sp
o
e
l
A
d
ded
1
.
commit
|
commitdiff
|
tree
2010-01-27
David v
a
n
der Spo
e
l
Now I've ad
d
ed all the Makefile
.
a
m
f
or the for
c
e fields
.
commit
|
commitdiff
|
tree
2010-01-27
Davi
d
v
an der Spoel
Fixed Makefile
.
a
m in share/top
.
Will a
d
d
t
h
e
Make
f
ile
.
.
.
commit
|
commitdiff
|
tree
2010-01-26
D
avid van der S
p
oel
Merge
branch
'ma
s
ter'
of git
.
gromacs
.
o
rg:gr
o
ma
c
s
commit
|
commitdiff
|
tree
2010-01-26
D
a
vid van der Spoel
clarified comment ab
o
ut water optimization
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2010-01-23
D
a
vi
d
van
d
er Spoel
Add
e
d a quote
.
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2010-01-22
David van der Spoe
l
M
e
r
ge b
r
anch 'master' of git
@
git
.
gromacs
.
org:gro
m
acs
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2010-01-22
David van der Spoel
Added missing
i
nitiation state
m
ents in atomprop following
.
.
.
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