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Made printing in check_multi_init conditional, depending on whether the
2010-11-18
Da
v
i
d
van der S
p
oel
Made printing
i
n check_multi_init conditional, depending
.
.
.
commit
|
commitdiff
|
tree
2010-10-28
David
v
an der Spoe
l
Merge branch 'release-4-5-patches' of git
.
gromacs
.
or
g
.
.
.
commit
|
commitdiff
|
tree
2010-10-08
David van der Sp
o
el
Merge
b
ranch '
r
e
l
e
a
se-4-5-
p
a
tches'
o
f git
.
groma
c
s
.
o
r
g
.
.
.
commit
|
commitdiff
|
tree
2010-09-28
D
avid van der Spoel
Re-added g_kine
t
ics
t
o src/t
o
ols/Makefile
.
am
commit
|
commitdiff
|
tree
2010-09-24
David van der Spoel
Updated to reflect bug
5
57
.
commit
|
commitdiff
|
tree
2010-09-16
David
van der Spoel
Corrected name of one o
f
the de
v
elope
r
s
l
isted
i
n head
e
r
.
commit
|
commitdiff
|
tree
2010-09-14
Dav
i
d
v
a
n
der S
p
oel
Fix
e
d
bug 553 by checking whether an atom
n
ame is longer
.
.
.
commit
|
commitdiff
|
tree
2010-09-12
David van der Spoel
Fixed
demo to work w
i
th new pdb
2
gmx that re
q
uires two
.
.
.
commit
|
commitdiff
|
tree
2010-08-25
D
a
vid van
d
er S
p
o
e
l
Made
genrestr -constr t
o
p
r
od
u
c
e constraints o
f
type
.
.
.
commit
|
commitdiff
|
tree
2010-08-22
Davi
d
van
d
er S
p
oel
Fixed bug 41
7
.
commit
|
commitdiff
|
tree
2010-08-19
Da
v
id va
n
der
Sp
o
el
Fixes
more
m
ise
r
y in funct
i
on
skipstr, where point
e
r
s
.
.
.
commit
|
commitdiff
|
tree
2010-08-19
Da
v
id van der Spoel
Added two missing include f
i
les
.
Fi
x
ed ho
r
rible coding
.
.
.
commit
|
commitdiff
|
tree
2010-08-04
David van der
Spo
e
l
F
i
x
ed reuse of v
a
riable as temp variable before printing
.
.
.
commit
|
commitdiff
|
tree
2010-08-03
Da
v
id van der Spo
e
l
Fixed bug 48
7
ac
c
or
d
in
g
to provide
d
patch
.
commit
|
commitdiff
|
tree
2010-08-03
David van der Spoel
Fixed documentation text acc
o
rding to bugzilla
48
6
commit
|
commitdiff
|
tree
2010-08-01
D
avid van d
e
r Spo
e
l
Merge b
r
anch
'
release-4-
5
-patches
'
of git
.
g
r
oma
c
s
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-01
Da
v
id
v
a
n
der
S
p
oel
Moved pdb
2
top
.
h fr
o
m
src/kernel
t
o in
c
l
ude to
a
llow
.
.
.
commit
|
commitdiff
|
tree
2010-07-31
Da
v
id van
d
e
r
S
poe
l
Rena
m
ed ty
p
ename
t
o my_typename in index
.
c
since typename
.
.
.
commit
|
commitdiff
|
tree
2010-07-15
Dav
i
d van der Spoel
Fixe
d
compila
t
ion issue co
r
responding to bug 4
6
8
commit
|
commitdiff
|
tree
2010-07-13
Dav
i
d
van d
e
r Sp
o
e
l
Fixed bug
466 by commenti
n
g out the offending lines
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
David va
n
der Spoel
Merge branch
'master' of gi
t
.
gr
o
macs
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2010-07-08
David
v
a
n
d
e
r
S
poel
Added b
o
ndedtypes
section to rtp files
.
It m
i
g
ht be
.
.
.
commit
|
commitdiff
|
tree
2010-07-03
Dav
i
d van de
r
S
poel
Fixed include
s
tatem
e
n
ts s
u
c
h that doub
l
e prec
i
sion
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
David
v
an
der Spoel
Merg
e
branch 'master' of g
i
t
.
gromacs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2010-07-02
David van der Spoel
M
a
de removin
g
pbc
non-static
.
This a
f
fects ma
n
y analysis
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
David van
der Spo
e
l
Me
r
ge branch 'master' of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-02
David van der
Spoel
F
ixe
d
bug
http://bugzilla
.
gromacs
.
org/s
h
o
w
_bug
.
cg
i
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
David van
der Spoel
Fix
e
d http://b
u
gzilla
.
grom
a
cs
.
org/show_bug
.
cgi?
i
d
=457
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
David van der
S
poel
M
e
rge br
a
nch 'master' of
g
it
.
gr
o
m
acs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-30
David van der Spo
e
l
Fixed
bug in
b
-factors output by g_co
n
frms
.
The
y
were
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David va
n
d
e
r Spoel
Added missing
a
rgument step to trotter_update
.
How
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David van der Spo
e
l
M
erge branch 'master' of git
.
groma
c
s
.
o
r
g
:gromacs
commit
|
commitdiff
|
tree
2010-06-27
David van der Spoel
Up
d
ated
C
MakeLists
.
txt in ngmx
dire
c
tory t
o
e
x
clu
d
e
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
D
a
v
i
d
van der
S
poel
Fixed many issues regard
i
n
g
t
o
compilation with C+
.
.
.
commit
|
commitdiff
|
tree
2010-06-18
Dav
i
d
va
n
der Sp
o
el
Fixed Makefi
l
e
.
a
m
l
eading to war
n
ings
.
commit
|
commitdiff
|
tree
2010-06-14
D
a
vid van
d
er Sp
o
e
l
Fixe
d
make_e
d
i
.
c
commit
|
commitdiff
|
tree
2010-06-14
David van der Spoel
Merge
b
ranch 'mast
e
r' of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-14
David van der Spoel
Ad
d
ed more fixes in
co
m
ment texts, genero
u
s
ly pr
o
v
ided
.
.
.
commit
|
commitdiff
|
tree
2010-06-12
D
a
vid
v
an de
r
Sp
o
el
Fixed a
lo
t
of s
p
elling er
r
or
s
in
c
o
mment
s
and
d
ocumentation
.
.
.
commit
|
commitdiff
|
tree
2010-06-11
David v
a
n der Spo
e
l
Merge
b
r
anch
'mast
e
r' o
f
gi
t
.
groma
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-11
David van
der Spoel
Fixe
d
f
o
rce
field file
s
fo
r
ATP in
order to cl
e
ar b
u
g
commit
|
commitdiff
|
tree
2010-06-10
D
avid van der S
p
oel
Merge branch 'master' of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-10
D
av
i
d
va
n
der Spoel
Made legend
more or
less
work in g_chi
.
Don't kno
w
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
Fixed SEGV in g_chi as desc
r
ibed
in bug 430
.
commit
|
commitdiff
|
tree
2010-06-10
D
a
vid va
n
der Spoel
Ad
d
e
d
opti
o
n
-n
o
pbc
t
o g_rms
d
ist in order to fix
commit
|
commitdiff
|
tree
2010-06-10
D
a
v
i
d van der Spoel
P
edantic change in the check
whether a file
n
ame is
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David v
a
n der
Spoel
Re
n
amed s
o
me programs to follow the g
_
doctrine: luck
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van de
r
S
p
oe
l
C
l
e
ane
d
up
a
nd renamed files in
n
g
mx direct
o
r
y to better
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
Dav
i
d
v
an der S
p
o
el
R
enamed some files in a roundabout way to adhere t
o
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David v
a
n der Spoel
R
emoved avera
g
e
.
c
,
that functionality
i
s
n
ow in
g_analyze
.
commit
|
commitdiff
|
tree
2010-06-10
D
avid van
der Spo
e
l
F
i
xed str
a
n
ge typo in gmx
_
dih
.
c
commit
|
commitdiff
|
tree
2010-06-06
D
a
v
i
d
v
a
n der Spoel
Moved warning message in add_
a
tomtype to be printe
d
.
.
.
commit
|
commitdiff
|
tree
2010-06-03
David van d
e
r S
p
oel
Made x2t
o
p (
v
er
y
) sligh
t
ly fu
n
ctional aga
i
n
.
Still
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
Dav
i
d
van der Spoel
Changed error message for s
e
ttle problems, such
tha
t
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
D
a
v
id van der Spo
e
l
Added
explicit angle
i
n
A
CE dec
l
aration in
g
r
omacs
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
Dav
i
d van
der
S
po
e
l
Fixed ty
p
e in gmx_morph
.
c:
efTRO
-
> ef
T
R
X
which lea
d
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David v
a
n d
e
r
S
poel
Fixe
d
bug 396
.
In fact it wa
s
already
f
ix
e
d pa
r
t
ly
.
commit
|
commitdiff
|
tree
2010-05-25
D
a
vid van der Spoel
Mer
g
e
bran
c
h '
m
a
s
ter' of git
.
groma
c
s
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2010-05-25
David
v
a
n der Spoel
Adde
d
one more!
commit
|
commitdiff
|
tree
2010-05-21
David
van de
r
Spoel
Fixed compila
t
ion warnings an
d
remo
v
ed sp
u
riou
s
C+
.
.
.
commit
|
commitdiff
|
tree
2010-05-20
David van der
S
poel
Made g_analy
z
e
compil
e
a
gai
n
, but ot l
i
nk ye
t
.
commit
|
commitdiff
|
tree
2010-05-19
David van
d
er Spoel
Merg
e
branch 'mast
e
r' of git
.
gromac
s
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2010-05-19
D
avid van d
e
r
S
poel
A
d
ded
check in read
_
p
db fo
r
exist
e
n
c
e of t_resi
n
fo
.
.
.
commit
|
commitdiff
|
tree
2010-05-18
Davi
d
van der Spoel
Added
a cool q
u
ote, and re
m
oved
t
wo comma's i
n
openmp
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
Dav
i
d v
a
n
d
er
Spoel
Merge branch
'
mast
e
r' o
f
g
it
.
gromac
s
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-05-16
David van d
e
r Sp
o
el
Fixed
s
c
attering function code in g_rdf
.
A ne
w
file
.
.
.
commit
|
commitdiff
|
tree
2010-04-30
Dav
i
d van de
r
Spoel
Added one
commit
|
commitdiff
|
tree
2010-04-04
David v
a
n
der Spoel
Added o
n
e
.
commit
|
commitdiff
|
tree
2010-04-04
D
avid va
n
der S
p
o
e
l
Merge bran
c
h 'maste
r
' of g
i
t
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-03-12
D
avid van der Spoel
Merge br
a
nch
'
m
a
s
t
er' of git
.
gr
o
macs
.
or
g
:
g
r
omacs
commit
|
commitdiff
|
tree
2010-03-12
Da
v
id
v
an de
r
S
p
oel
Added flush
after writing to
debug fil
e
commit
|
commitdiff
|
tree
2010-02-14
David van der Spo
e
l
A
d
ded f
u
nction to increase the
a
rray sizes in a
t
_
a
t
om
s
.
.
.
commit
|
commitdiff
|
tree
2010-02-13
Davi
d
van der Spoel
Replaced some strcpy by s
t
r
n
c
py to a
v
oid ov
e
rflows
.
commit
|
commitdiff
|
tree
2010-02-06
David van d
e
r
S
p
oel
Replaced two strcpy by strncpy in p
d
bio
.
c to
p
r
e
vent
.
.
.
commit
|
commitdiff
|
tree
2009-12-14
D
a
vid
van d
e
r Spoel
Cha
n
ged atomnumbe
r
for OS (opl
s
_17
9
, opls
_
180) to 8
.
.
.
commit
|
commitdiff
|
tree
2009-12-07
David van der
S
p
o
el
Merge branch
'
master'
o
f git
.
groma
c
s
.
o
r
g:gro
m
ac
s
commit
|
commitdiff
|
tree
2009-12-07
David van der Spoel
Update
d
commit
|
commitdiff
|
tree
2009-12-01
Dav
i
d van der Spoel
Added include/vmdio
.
h to the installable heade
r
s due
.
.
.
commit
|
commitdiff
|
tree
2009-11-15
D
a
vid van der Spo
e
l
Added check for chdir return va
l
ue
.
commit
|
commitdiff
|
tree
2009-11-10
David van der Spoel
Added
2!
!
!
commit
|
commitdiff
|
tree
2009-09-18
David van der Spoel
Added a
l
o
t
of he
l
p text
commit
|
commitdiff
|
tree
2009-09-18
David
van
der Sp
o
el
Remo
v
ed confusi
n
g --disable-nic
e
commit
|
commitdiff
|
tree
2009-09-18
David
v
an der
Spoel
Merge branch '
m
aster'
o
f git
.
grom
a
cs
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2009-09-18
David
v
an der Spoel
Added
f
u
nctiona
l
ity to c
h
ange director
i
e
s and
back
.
.
.
commit
|
commitdiff
|
tree
2009-09-18
David van der
S
p
oel
Fi
x
ed co
m
pil
a
tion issue
.
commit
|
commitdiff
|
tree
2009-09-15
D
avid van der
S
poel
Made reg
u
lar histogram for g_
c
lusti
z
e to r
e
pr
e
sent
.
.
.
commit
|
commitdiff
|
tree
2009-09-14
David van
der
S
poel
Merge
bra
n
ch
'master' of g
i
t
.
grom
a
cs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-09-14
David van der Spoel
Made statis
t
ics work with
only 1 da
t
a
p
o
int
commit
|
commitdiff
|
tree
2009-08-27
David van
d
er Spoel
Me
r
g
e branch 'master' of git
.
g
romacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-08-27
Dav
i
d van
d
er Spoel
Made thread stuff optional
commit
|
commitdiff
|
tree
2009-08-27
D
avid v
a
n der Spoel
A
d
ded m
i
ssing filename
commit
|
commitdiff
|
tree
2009-08-26
D
a
vid va
n
d
e
r Sp
o
el
Made co
m
pilable again
commit
|
commitdiff
|
tree
2009-07-19
David
v
a
n der Spoel
Removed doubl
e
s
commit
|
commitdiff
|
tree
2009-07-10
Dav
i
d van
d
er S
p
oel
Merge branch
'mast
e
r' of
gi
t
@git
.
gr
o
macs
.
org:groma
c
s
commit
|
commitdiff
|
tree
2009-07-10
David van d
e
r Spoel
Fixed erroneous chec
k
s
for NULL
pointers
.
commit
|
commitdiff
|
tree