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Fixed bug 417.
2010-08-22
David
v
a
n der
Spoel
Fix
e
d
b
ug 417
.
commit
|
commitdiff
|
tree
2010-08-19
D
avid van d
e
r Spoel
Fixes mo
r
e misery in function
s
ki
p
str, where poi
n
ters
.
.
.
commit
|
commitdiff
|
tree
2010-08-19
Da
v
i
d van
der Spoel
Added
t
wo missi
n
g include fi
l
e
s
.
Fixed h
o
rr
i
ble coding
.
.
.
commit
|
commitdiff
|
tree
2010-08-04
Da
v
id va
n
de
r
Spoel
Fi
x
ed reuse of variable a
s
temp vari
a
ble before printing
.
.
.
commit
|
commitdiff
|
tree
2010-08-03
D
a
vid van
d
er Spoel
Fi
x
ed bug 487 accordin
g
to provided
p
atch
.
commit
|
commitdiff
|
tree
2010-08-03
David van der Spoel
Fixe
d
documentatio
n
text according t
o
bugz
i
ll
a
4
8
6
commit
|
commitdiff
|
tree
2010-08-01
David van der Spoel
Me
r
g
e
branch '
r
elease-4-5-patches' o
f
git
.
gro
m
acs
.
o
r
g
.
.
.
commit
|
commitdiff
|
tree
2010-08-01
D
a
vid van de
r
Spoel
Moved
pdb2top
.
h
from s
r
c/kernel to inclu
d
e
to allow
.
.
.
commit
|
commitdiff
|
tree
2010-07-31
David van der Spoel
Rename
d
t
y
pename t
o
my_type
n
ame in i
n
d
ex
.
c
since typename
.
.
.
commit
|
commitdiff
|
tree
2010-07-15
David
van
der Spoel
Fix
e
d c
o
mpilation issu
e
corr
e
sponding t
o
b
u
g
4
68
commit
|
commitdiff
|
tree
2010-07-14
David van d
e
r Spoel
Fixed bug 467 real
t
ing
t
o pdb2gmx out
p
ut of the
w
a
te
r
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
David va
n
der Spoel
A
dde
d
citation for
scat
t
erin
g
factor
s
.
Us
e
d in
g
_rdf
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
D
a
vid va
n
de
r
Spoel
Ad
d
ed more atoms to the scattering f
a
ctor
data file
.
commit
|
commitdiff
|
tree
2010-07-14
David van der
Spoel
Fixed bug
462
.
pdb2gmx should
n
ow pr
o
duce the
c
orrect
.
.
.
commit
|
commitdiff
|
tree
2010-07-13
D
avid van
d
er Sp
o
el
F
i
x
ed bug 46
6
b
y
c
o
m
m
enting out
t
h
e
offen
d
in
g
l
i
nes
.
.
.
commit
|
commitdiff
|
tree
2010-07-12
Dav
i
d v
a
n der Spoel
Merge branch '
m
aster' of git@git
.
gromacs
.
o
rg:gromac
s
commit
|
commitdiff
|
tree
2010-07-12
Davi
d
van
d
er Spoel
Added initializ
a
tio
n
of
pb
c
struct in genbor
n
.
c
.
commit
|
commitdiff
|
tree
2010-07-09
David van der Spoel
Added initialization of pbc
st
r
ucture
before calc_
g
b_forces
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
David van d
e
r S
p
oel
Merge bra
n
ch 'mas
t
e
r
'
of git
.
gromacs
.
or
g
:gr
o
macs
commit
|
commitdiff
|
tree
2010-07-08
Da
v
id van de
r
Sp
o
el
A
dded
b
o
ndedtypes secti
o
n t
o
rt
p
f
i
les
.
It might be
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
David van der Spoel
Removed possibl
e
S
EGVs in r
m
pbc in
c
ase
ePBC = No
.
commit
|
commitdiff
|
tree
2010-07-08
Davi
d
van der Spoel
Merge branch 'm
a
ster' of git
.
gro
m
a
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-07
David
van de
r
Spoel
Merge branch 'master'
of git
.
groma
c
s
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-07-07
David van der Spoel
F
i
x
ed miserable bu
g
i
n
co
m
mrec
.
h where an int arr
a
y
.
.
.
commit
|
commitdiff
|
tree
2010-07-06
David
v
an de
r
Spoel
Fixed bug
in gmx_sumf_comm wher
e
a
d
o
u
ble array was
.
.
.
commit
|
commitdiff
|
tree
2010-07-05
D
a
vid van der Spoel
Merge bran
c
h 'mast
e
r' of
git
.
gromacs
.
o
rg:g
r
omacs
commit
|
commitdiff
|
tree
2010-07-05
Dav
i
d van der Spoel
Merg
e
br
a
nch '
m
aster'
o
f
git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-05
Dav
i
d van der Spoel
Added
s
factor
.
dat to the inst
a
lla
t
ion targets in
share
.
.
.
commit
|
commitdiff
|
tree
2010-07-03
David va
n
der Sp
o
el
Fixed
i
n
c
lud
e
statemen
t
s s
u
c
h
that
double precisi
o
n
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
D
a
vid van der Spoel
Merge branch
'master' of
git
.
gromacs
.
org:gr
o
mac
s
commit
|
commitdiff
|
tree
2010-07-02
David van der Spo
e
l
Made removing pbc non-s
t
atic
.
This a
f
fects
m
any analysis
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
David van der S
p
oel
Mer
g
e
b
ranch 'master' o
f
git
.
grom
a
cs
.
o
r
g:grom
a
cs
commit
|
commitdiff
|
tree
2010-07-02
Da
v
id van der Spoel
Fixe
d
bug
h
ttp
:
//
b
ugzilla
.
gromacs
.
org/show_bug
.
cgi
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
David v
a
n der Spoel
Fixed http://bugzilla
.
gromacs
.
org/
s
how
_
bug
.
c
g
i?id=457
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
David va
n
der Spoel
Merge branch
'
mas
t
er
'
of git
.
gromacs
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2010-06-30
David van
d
e
r Spo
e
l
Fixed bug in b-f
a
ctors output by g_confrms
.
They
w
ere
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David
va
n
d
er S
p
oel
Added missing arg
u
me
n
t st
e
p t
o
t
r
otte
r
_upd
a
te
.
How
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
D
avid v
a
n
der Spo
e
l
Mer
g
e branch 'mast
e
r' of git
.
gr
o
m
a
cs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2010-06-27
D
a
vi
d
van de
r
Sp
o
el
Up
d
a
ted CMa
k
eLists
.
txt in ng
m
x d
i
r
ectory
t
o e
x
clude
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
Dav
i
d
v
an der Sp
o
el
Fix
e
d many
issues regar
d
ing to com
p
ilati
o
n with C
+
.
.
.
commit
|
commitdiff
|
tree
2010-06-18
Davi
d
van
d
er Spoel
Fixed M
a
kefile
.
a
m
l
eading to warni
n
gs
.
commit
|
commitdiff
|
tree
2010-06-14
David van der Spoel
F
i
xed make_
e
di
.
c
commit
|
commitdiff
|
tree
2010-06-14
D
avid van der Spoel
Merge b
r
anch 'master' of git
.
gromacs
.
org:gromac
s
commit
|
commitdiff
|
tree
2010-06-14
David v
a
n der Spoel
Added more f
i
xes in co
m
m
ent texts, genero
u
sl
y
pr
o
vided
.
.
.
commit
|
commitdiff
|
tree
2010-06-12
D
a
vid
van der
S
po
e
l
Fixe
d
a lot
of
spelling errors in comments an
d
do
c
u
m
entat
i
on
.
.
.
commit
|
commitdiff
|
tree
2010-06-11
D
a
v
id v
a
n der
Spoel
M
e
r
g
e branch
'
master' of git
.
grom
a
cs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-11
David van de
r
Spo
e
l
F
ixed for
c
e field f
i
les fo
r
ATP
in order to cle
a
r bug
commit
|
commitdiff
|
tree
2010-06-10
David
v
an der Spoel
Merg
e
b
ranch
'
master' o
f
git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
Made legend
m
o
r
e or less work in g_chi
.
Don't know
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
D
avid van der
S
poel
Fixed SEG
V
in g_ch
i
a
s
desc
r
i
bed
i
n bug 430
.
commit
|
commitdiff
|
tree
2010-06-10
David va
n
der S
p
oel
Added opt
i
on -nopbc to g_rmsdist in order to f
i
x
commit
|
commitdiff
|
tree
2010-06-10
D
a
vid van d
e
r Spoel
Pedantic change in the
c
heck w
h
e
t
her a f
i
lena
m
e is
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Sp
o
el
R
e
named
some pro
g
r
a
ms
to follo
w
t
h
e g
_
doctrine: luck
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
D
a
vid van der Sp
o
el
Cl
e
aned up and
ren
a
m
ed files in ng
m
x dire
c
tor
y
to bet
t
er
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
D
a
v
i
d
va
n
der Spoel
Renamed so
m
e
f
i
les in a roundab
o
u
t
way to adh
e
r
e to
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoe
l
Remov
e
d average
.
c
, that fu
n
cti
o
nality is now in g
_
a
n
alyze
.
commit
|
commitdiff
|
tree
2010-06-10
David
v
an
der Spoel
Fixed
s
t
range
typo in gm
x
_dih
.
c
commit
|
commitdiff
|
tree
2010-06-06
David van der Spoel
Moved w
a
r
n
ing
m
e
s
sage in add_a
t
omtype to be printed
.
.
.
commit
|
commitdiff
|
tree
2010-06-03
D
av
i
d
van
d
e
r
Spoel
Mad
e
x2to
p
(
very) slightly functional again
.
St
i
ll
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David v
a
n der Spoel
Chang
e
d
e
rror
m
essage for settle pr
o
blems, such that
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
D
avid van d
e
r
S
poel
A
d
ded explicit angle in ACE declaratio
n
in gromacs
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoel
Fixed type in g
m
x_morp
h
.
c: efTR
O
-> ef
T
R
X which
l
ead
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David
v
an de
r
Spoel
Fixed b
u
g 396
.
In fac
t
it
was already fixed p
a
rtly
.
commit
|
commitdiff
|
tree
2010-06-02
David van d
e
r Spoel
Fixed bug 401 by impl
e
menting th
e
proposed
patch that
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
Dav
i
d
v
a
n der Spoel
Fixed b
u
g 381 by a
d
d
ing the number
o
f the
first at
o
m
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David
van
d
er Spoel
Fixed bug
3
49
.
The file ma
d
e with the
-
vis op
t
ion has
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der
Spoel
Me
r
ge
b
r
a
nch 'maste
r
'
of git
.
gro
m
ac
s
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2010-06-02
D
avid van
d
er
S
po
e
l
Removed op
t
ion CAN_DT from
g_msd, since it cannot handle
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoel
Increased
b
uffer size for rea
d
in
g
in a
w
hole file a
t
.
.
.
commit
|
commitdiff
|
tree
2010-05-25
David van
d
er Spoel
Me
r
ge
b
ran
c
h 'master' of
git
.
gromac
s
.
org:groma
c
s
commit
|
commitdiff
|
tree
2010-05-25
David van der Spoel
Added one more!
commit
|
commitdiff
|
tree
2010-05-24
David va
n
der Spoel
R
emoved C+
+
style
c
omments in mdrun
.
commit
|
commitdiff
|
tree
2010-05-21
David van der Spoel
Fix
e
d compilatio
n
warni
n
gs
a
nd removed spurious C
+
.
.
.
commit
|
commitdiff
|
tree
2010-05-21
Da
v
id van
d
er Spoel
Adde
d
1
commit
|
commitdiff
|
tree
2010-05-20
David van der Spoel
Made
g_anal
y
z
e compile again, but ot link yet
.
commit
|
commitdiff
|
tree
2010-05-19
David va
n
der Spoel
Merg
e
branc
h
'master
'
of g
i
t
.
gromacs
.
org:grom
a
c
s
commit
|
commitdiff
|
tree
2010-05-19
D
a
vid van
d
er S
p
o
el
Added chec
k
in
r
e
a
d
_
pd
b
fo
r
exi
s
tence of t_resinf
o
.
.
.
commit
|
commitdiff
|
tree
2010-05-18
Da
v
id
v
an der S
p
oel
Added a cool
quot
e
,
a
n
d
removed two
comma's in openmp
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David va
n
d
er
Spoel
Merge b
r
a
nch 'ma
s
ter' of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-16
David van der Spoel
Fixed scattering
f
unct
i
on code in g_
r
d
f
.
A new
f
i
l
e
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David van d
e
r Spoel
A
dded mul
t
i regression an
a
l
ysis to g_analyze
.
See info
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David v
a
n der Spoel
Fixed compilation issue in geminate
.
c due t
o
n
o
n
-
d
ef
i
n
ed
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David van d
e
r
Spoel
Me
r
ge
b
ran
c
h 'master' of g
i
t@
g
it
.
gr
o
m
acs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-12
David
v
a
n de
r
Spo
e
l
Merge bra
n
ch 'master' of git
.
gr
o
macs
.
org:groma
c
s
commit
|
commitdiff
|
tree
2010-05-12
David van de
r
Spoe
l
Delted two more s
u
perf
l
uous f
i
les
commit
|
commitdiff
|
tree
2010-05-11
Da
v
i
d
van d
e
r Spo
e
l
Cleaned up in top d
i
rectory
.
Mov
e
d a
f
e
w
old itp file
s
.
.
.
commit
|
commitdiff
|
tree
2010-05-11
David van der Spoel
Moved phosph
a
te f
i
les
i
nto gmx
.
ff directory
.
commit
|
commitdiff
|
tree
2010-05-11
David
van der Spoel
Moved p
r
opa
n
ol it
p
file top
oplsaa
.
ff,
r
emove
d
two
.
.
.
commit
|
commitdiff
|
tree
2010-05-02
Da
v
i
d van de
r
S
poel
Merge branch 'maste
r
'
o
f
git@git
.
gr
o
macs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-04-30
D
a
v
id v
a
n
der Spoel
Add
e
d
one
commit
|
commitdiff
|
tree
2010-04-26
David
v
a
n
d
er Spoel
Mad
e
histogramming sli
g
htly more
flexible
.
Used in
.
.
.
commit
|
commitdiff
|
tree
2010-04-12
Davi
d
van der Spoel
Merge br
a
nch 'master' of git@git
.
gromacs
.
org:
g
romacs
commit
|
commitdiff
|
tree
2010-04-12
D
avid van der Sp
o
el
Changed
t
h
e
output of topology files to include the
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
D
avid v
a
n de
r
Spoel
Merg
e
branch 'master'
of git@gi
t
.
gromacs
.
org:gromacs
commit
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commitdiff
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tree
2010-04-06
David van de
r
Spoel
Added statement
t
o set
rtp to
N
U
L
L
.
commit
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commitdiff
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tree
2010-04-06
Da
v
i
d
van der Spoel
Revert "Added argument rt
p
name to t_atoms_se
t
_resinfo
.
.
.
commit
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commitdiff
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tree
2010-04-06
David van
d
e
r
S
poel
Added argument rt
p
name to t_atoms
_
set_re
s
info t
o
avoid
.
.
.
commit
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commitdiff
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tree
2010-04-04
D
a
v
id
van
d
er Spoe
l
Added
o
ne
.
commit
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commitdiff
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tree
2010-04-04
David van der Spoe
l
Merge
b
ranch 'mas
t
e
r
' of git
.
g
r
omacs
.
or
g
:gromacs
commit
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2010-03-31
David v
a
n
der Spoel
Adde
d
one
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