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Fixed bug 608 by throwing a fatal error in grompp.
2010-11-02
David van der Spoel
Fixed
b
u
g 608 by throwing a fatal error
i
n g
r
o
m
pp
.
commit
|
commitdiff
|
tree
2010-10-28
D
a
vid va
n
der Spoel
Merge branch '
r
elease-4-5-pa
t
c
hes'
o
f git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-10-08
D
a
vi
d
v
a
n d
e
r S
p
oel
M
erg
e
b
ranch 'release-4-5-patches' of git
.
g
r
omacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-10-07
David van d
e
r Spoel
F
i
xed
c
ompilat
i
on
i
ss
u
es with C99 compatibil
i
ty
.
commit
|
commitdiff
|
tree
2010-10-07
D
a
v
i
d van der Spoel
F
ixes and smal
l
a
d
di
t
ions to g_
w
ham, due
t
o J
o
ch
e
n
.
.
.
commit
|
commitdiff
|
tree
2010-09-28
David van
d
er Spo
e
l
R
e
-added g_kinetics to src/tool
s
/Makef
i
le
.
am
commit
|
commitdiff
|
tree
2010-09-25
D
a
vid va
n
der Spoel
Added softwa
r
e-related quote
commit
|
commitdiff
|
tree
2010-09-24
David van
der Spoel
Updated to
re
f
lect
b
ug 557
.
commit
|
commitdiff
|
tree
2010-09-20
D
avi
d
v
a
n de
r
Spoel
M
e
rge b
r
anch 'release-4-5-patches' of git@git
.
groma
c
s
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
David van
der Spoel
Fixed bug
h
tt
p
://
b
ugzilla
.
g
r
omacs
.
org
/
show_bug
.
cgi
.
.
.
commit
|
commitdiff
|
tree
2010-09-16
David van
d
e
r
Spo
e
l
C
orrect
e
d name o
f
one
o
f
the devel
o
pers listed in header
.
commit
|
commitdiff
|
tree
2010-09-14
Da
v
id
v
an der S
p
oel
Fixed bug
5
53 by chec
k
ing whether an atom n
a
me is longer
.
.
.
commit
|
commitdiff
|
tree
2010-09-12
David van der Spoel
Fixed dem
o
t
o wo
r
k
with new pdb2gmx that
requ
i
res t
w
o
.
.
.
commit
|
commitdiff
|
tree
2010-08-25
D
avid van de
r
Spoel
M
a
de genrestr -constr to pro
d
uce con
s
traints of type
.
.
.
commit
|
commitdiff
|
tree
2010-08-22
David
v
a
n
der Sp
o
el
Fixed bug
417
.
commit
|
commitdiff
|
tree
2010-08-19
Da
v
id van der Spoel
F
ixes
m
o
re misery in function skipstr, where poi
n
t
e
rs
.
.
.
commit
|
commitdiff
|
tree
2010-08-19
David van der
S
p
oel
Add
e
d t
w
o mis
s
ing
i
nclude fi
l
es
.
Fix
e
d horr
i
ble
co
d
i
n
g
.
.
.
commit
|
commitdiff
|
tree
2010-08-04
David va
n
d
e
r Spoel
Fixe
d
reus
e
of variable as t
e
mp variable
b
efore
printing
.
.
.
commit
|
commitdiff
|
tree
2010-08-03
David van d
e
r Spoel
Fix
e
d bug 487 accor
d
i
ng to pr
o
vided patch
.
commit
|
commitdiff
|
tree
2010-08-03
David van der Spo
e
l
Fixed doc
u
m
entat
i
on
t
ex
t
according to
bug
z
illa
4
86
commit
|
commitdiff
|
tree
2010-08-01
David
v
an der Spoel
M
erge
b
ranch 'release-4-
5
-patches' o
f
git
.
g
r
omacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-01
Dav
i
d van d
e
r Spoel
Moved pdb2top
.
h from sr
c
/
kernel to
includ
e
to allow
.
.
.
commit
|
commitdiff
|
tree
2010-07-31
David van
d
er
Spoel
Renamed typename
t
o my_typename in i
n
dex
.
c sin
c
e
typename
.
.
.
commit
|
commitdiff
|
tree
2010-07-15
David
v
an
der
S
poel
Fixed compilat
i
on issue corresponding t
o
bu
g
46
8
commit
|
commitdiff
|
tree
2010-07-14
David van der
S
p
oe
l
Fixed bug
467
r
e
a
lting to p
d
b2gmx o
u
t
p
u
t of the w
a
ter
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
D
avid van der Spoe
l
Added citation for sc
a
ttering
f
actors
.
Used
i
n
g_rdf
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
David van der Spoe
l
Added
more
a
toms to the scattering
factor data
file
.
commit
|
commitdiff
|
tree
2010-07-14
David
van der Spoel
F
i
x
e
d bug
4
62
.
pd
b
2gmx should n
o
w prod
u
ce the correct
.
.
.
commit
|
commitdiff
|
tree
2010-07-13
David van
der Spoel
F
ix
e
d bug 466 by
commenting
o
ut
t
he of
f
ending
l
i
nes
.
.
.
commit
|
commitdiff
|
tree
2010-07-12
David van der Spoel
Merge
branch 'master' o
f
git@
g
it
.
gro
m
acs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-12
Da
v
id van der Spo
e
l
Add
e
d in
i
tialization of pbc struct in genbo
r
n
.
c
.
commit
|
commitdiff
|
tree
2010-07-09
David va
n
der Spoel
A
d
ded initialization
of pbc structu
r
e befor
e
c
a
lc_gb_forces
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
D
avid v
a
n d
e
r Spoe
l
Merge br
a
nch '
m
a
s
t
er' of g
i
t
.
gro
m
acs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-08
David van der Spoel
Added bondedtypes section to rtp files
.
It might be
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
David v
a
n
der Spoel
R
emoved
p
ossibl
e
SE
G
Vs
i
n
rmpbc in
c
as
e
ePBC = No
.
commit
|
commitdiff
|
tree
2010-07-08
David van der Spoel
Merge bran
c
h 'master' of git
.
g
ro
m
acs
.
org:
g
roma
c
s
commit
|
commitdiff
|
tree
2010-07-07
David
v
an der
S
poel
Merg
e
branch '
m
aste
r
' of git
.
gromacs
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2010-07-07
David van der S
p
oe
l
Fixe
d
m
i
serable bug in c
o
mmrec
.
h
w
here an int arr
a
y
.
.
.
commit
|
commitdiff
|
tree
2010-07-06
David
v
a
n
der Spoel
Fixed
bug in
gmx_sumf_comm where a
d
ouble a
r
r
a
y was
.
.
.
commit
|
commitdiff
|
tree
2010-07-05
D
avid van der
S
poel
Merge br
a
nch 'master' of git
.
gr
o
macs
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2010-07-05
David
van der Spoel
Merge
branch 'ma
s
ter' o
f
g
i
t
.
gr
o
macs
.
org:
g
romacs
commit
|
commitdiff
|
tree
2010-07-05
David van der Spoel
Added s
f
actor
.
dat to
t
he installation ta
r
gets
i
n
s
h
a
r
e
.
.
.
commit
|
commitdiff
|
tree
2010-07-03
David
van der Spoel
Fixed include statemen
t
s s
u
ch t
h
a
t double
p
r
e
cision
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
David van der
S
po
e
l
Merge b
r
anch 'master' of git
.
grom
a
cs
.
org
:
gromacs
commit
|
commitdiff
|
tree
2010-07-02
David va
n
der Sp
o
el
Made removin
g
pbc non-static
.
This affects ma
n
y ana
l
y
s
is
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
David van der Spoel
M
e
rge branch
'
master' o
f
git
.
g
r
omacs
.
o
rg:gr
o
macs
commit
|
commitdiff
|
tree
2010-07-02
David van der Spoel
Fix
e
d bug
http://bugzilla
.
gromacs
.
org/show_b
u
g
.
cgi
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
David
v
an de
r
Spoel
Fixed ht
t
p
:
//bug
z
illa
.
gromacs
.
o
rg/show_bug
.
cgi?id
=
457
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
David van der Spo
e
l
Merge
branch 'master' of
g
it
.
gromacs
.
org
:
gromacs
commit
|
commitdiff
|
tree
2010-06-30
David
v
an der Spoel
Fi
x
ed b
u
g in b-fa
c
to
r
s output
by g_confrms
.
They
w
ere
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
D
a
vid van
d
er Spoel
Added
m
issing argument step t
o
t
rotter_
u
pdate
.
How
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
Da
v
id v
a
n der
S
p
oel
Merg
e
branch
'
m
aster' of gi
t
.
grom
a
cs
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2010-06-27
David van der
S
p
o
el
Updated CMa
k
eLists
.
txt in n
g
mx
direc
t
o
ry to
e
xclude
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David van der Spoel
Fixed many issue
s
regar
d
ing
to compi
l
ati
o
n wit
h
C+
.
.
.
commit
|
commitdiff
|
tree
2010-06-18
David van der Spoel
Fixe
d
Mak
e
f
i
l
e
.
am leadin
g
to warnings
.
commit
|
commitdiff
|
tree
2010-06-14
David van der Spoel
Fixed make
_
e
d
i
.
c
commit
|
commitdiff
|
tree
2010-06-14
David
van
der Spoel
Merge br
a
n
c
h 'm
a
ster' of
git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-14
David van d
e
r Spoel
Added
m
ore fixes in c
o
mment tex
t
s
, g
e
nerously
prov
i
ded
.
.
.
commit
|
commitdiff
|
tree
2010-06-12
David van der
S
poel
Fixed
a
lot of
s
pel
l
ing errors in comments and documentat
i
on
.
.
.
commit
|
commitdiff
|
tree
2010-06-11
D
a
vid v
a
n der Spoel
Merge bra
n
ch 'master' of git
.
gromacs
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2010-06-11
Dav
i
d
van der Spoel
Fixe
d
force
f
ield files for
AT
P
in ord
e
r to c
l
ear
bug
commit
|
commitdiff
|
tree
2010-06-10
Da
v
id van
der
S
po
e
l
Mer
g
e br
a
nch '
m
aster' of git
.
groma
c
s
.
o
r
g:grom
a
cs
commit
|
commitdiff
|
tree
2010-06-10
Davi
d
van der Spoel
M
ad
e
legend more o
r
less
work in g_chi
.
Don't know
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
Davi
d
v
a
n der Spo
e
l
Fix
e
d SEGV in g_chi as described in bug 430
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
Added option -no
p
b
c
to g_rmsdist in
orde
r
t
o fix
commit
|
commitdiff
|
tree
2010-06-10
D
a
vid van der Spoel
Pedantic c
h
ange in t
h
e check w
h
ether
a f
i
l
ename
is
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
D
avid van der Spoel
Renamed some pro
g
rams to
follow the g_ doctrine: luck
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David
v
an der
S
poel
Cle
a
ned
up and renamed files in ngmx direc
t
o
r
y to better
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van
d
er
Spoel
Renam
e
d some files
i
n
a roundabout
way t
o
a
dhere to
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
Re
m
ov
e
d averag
e
.
c,
that functionality
is no
w
in
g
_
a
na
l
yze
.
commit
|
commitdiff
|
tree
2010-06-10
Davi
d
van der Spoel
Fixed strange
t
ypo in gmx_di
h
.
c
commit
|
commitdiff
|
tree
2010-06-06
D
avid van
d
er Spoel
Moved warning me
s
sa
g
e in ad
d
_
ato
m
t
yp
e
to be printed
.
.
.
commit
|
commitdiff
|
tree
2010-06-03
David v
a
n der S
p
oel
Made x
2
top (very) sli
g
htly functional again
.
Stil
l
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoel
Change
d
erro
r
me
s
sa
g
e for settle problem
s
, suc
h
t
h
at
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
Da
v
id van der Spoel
Added exp
l
icit angle
in
AC
E
declara
t
ion
i
n gromacs
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Sp
o
el
Fix
e
d
ty
p
e in
gmx_morph
.
c: efTRO
->
efTRX whic
h
lead
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David
v
an der Spo
e
l
F
i
xed b
u
g 396
.
In fact it
w
as a
l
ready fi
x
ed partly
.
commit
|
commitdiff
|
tree
2010-06-02
Dav
i
d v
a
n de
r
S
p
oel
Fixed bug 401 by implementing t
h
e
proposed patch that
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoel
Fixe
d
b
ug 381 by
adding the number of the firs
t
atom
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoel
Fixed bug 34
9
.
The file made with t
h
e -v
i
s option
h
as
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
Da
v
id
v
an de
r
Sp
o
el
M
e
rge branc
h
'maste
r
' of git
.
gromacs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2010-06-02
David v
a
n der Spoel
Removed o
p
tion CAN_DT fro
m
g_msd, since it cann
o
t
h
andle
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoel
Increase
d
buf
f
e
r
s
i
ze for
reading
in a wh
o
le file at
.
.
.
commit
|
commitdiff
|
tree
2010-05-25
D
avid
van der Spoel
Merge branch 'master' of g
i
t
.
g
romacs
.
org:g
r
o
m
acs
commit
|
commitdiff
|
tree
2010-05-25
David van der Spoel
Add
e
d one m
o
re!
commit
|
commitdiff
|
tree
2010-05-24
Da
v
id v
a
n der Sp
o
el
Rem
o
ved C++
style comments in mdrun
.
commit
|
commitdiff
|
tree
2010-05-21
Da
v
id van d
e
r Spoel
Fixed com
p
ilat
i
on warn
i
ngs and remove
d
spuri
o
us C+
.
.
.
commit
|
commitdiff
|
tree
2010-05-21
Dav
i
d
v
an d
e
r Spoel
A
d
d
ed 1
commit
|
commitdiff
|
tree
2010-05-20
Da
v
i
d van der Spoel
Ma
d
e
g_anal
y
z
e
compile again, but ot link y
e
t
.
commit
|
commitdiff
|
tree
2010-05-19
David van der Spoel
Me
r
ge branch 'master' of git
.
gromacs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2010-05-19
David van der Spo
e
l
Added check in read_pdb for
existence
of t_resinfo
.
.
.
commit
|
commitdiff
|
tree
2010-05-18
David van der Spoel
Added a
c
o
o
l quote,
and r
e
m
oved two comma's i
n
openmp
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David van de
r
Spoel
Merge branch 'master' of git
.
g
romacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-16
David van
d
er Spoel
Fi
x
ed
scattering fu
n
ct
i
on
c
ode in g_
r
df
.
A new file
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
D
a
v
i
d van der Sp
o
el
Added mu
l
t
i
regressio
n
analy
s
i
s t
o
g_analyze
.
See info
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David
v
an der S
p
oel
Fixed co
m
pilat
i
on issue
i
n gemin
a
te
.
c due to
non-defined
.
.
.
commit
|
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2010-05-16
Dav
i
d van der Sp
o
el
Merge branch 'maste
r
' of git@git
.
gromacs
.
org
:
gromac
s
commit
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2010-05-12
Da
v
id van der Spoel
Merg
e
b
r
anch
'
mas
t
e
r
' of git
.
gr
o
macs
.
o
rg:gromac
s
commit
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2010-05-12
Da
v
id
van
der S
p
oel
Delte
d
two mo
r
e
s
uperfl
u
ous files
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2010-05-11
David van der Spo
e
l
Cleaned u
p
in top di
r
e
ctory
.
Moved a few old itp files
.
.
.
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