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Fixed documentation text according to bugzilla 486
2010-08-03
David van der
Spoel
Fixed docum
e
ntat
i
on
t
ext according to bugzill
a
486
commit
|
commitdiff
|
tree
2010-08-01
David van der Sp
o
el
Merge branch 'releas
e
-4-5-patches' of
git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-01
David v
a
n
der Spoel
M
o
ved pd
b
2top
.
h from
s
rc/kernel to i
n
clude to allow
.
.
.
commit
|
commitdiff
|
tree
2010-07-31
David van der Spoel
Renamed typename to my
_
typen
a
me in index
.
c since typ
e
n
ame
.
.
.
commit
|
commitdiff
|
tree
2010-07-15
D
a
vid van der Spoel
Fixed compilati
o
n issue c
o
rresp
o
n
d
ing to bug 46
8
commit
|
commitdiff
|
tree
2010-07-14
David van
d
e
r Spoel
F
i
xe
d
bug 467
r
ealti
n
g to pdb2gmx output of the water
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
David
van
der Spoel
Added
c
it
a
tion for sca
t
t
e
ring fact
o
rs
.
Use
d
in g_rdf
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
Da
v
id v
a
n
der Spoel
Added mor
e
ato
m
s to the
scat
t
e
r
ing fa
c
tor d
a
ta
file
.
commit
|
commitdiff
|
tree
2010-07-14
D
a
vid van der Sp
o
e
l
F
i
xed bug 462
.
pdb2gmx should now pr
o
duce the
c
orr
e
c
t
.
.
.
commit
|
commitdiff
|
tree
2010-07-13
David van de
r
Spoel
Fixed b
u
g 466 by commentin
g
out
the offending line
s
.
.
.
commit
|
commitdiff
|
tree
2010-07-12
D
a
vid v
a
n der Spoe
l
Merge b
r
anc
h
'master' of git
@
git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-12
Da
v
id van d
e
r
S
poel
Added i
n
i
tialization of pbc struct in genborn
.
c
.
commit
|
commitdiff
|
tree
2010-07-09
David van der Spoel
A
d
d
e
d initialization
o
f
pb
c
structure before cal
c
_gb_forces
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
David van der Spoel
Merge branch 'ma
s
t
e
r' of
g
it
.
gromacs
.
org
:
gromacs
commit
|
commitdiff
|
tree
2010-07-08
David v
a
n de
r
Spoel
Adde
d
bond
e
dtypes secti
o
n t
o
rtp fi
l
es
.
I
t
migh
t
be
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
David van der Spoel
Rem
o
ved possible S
E
GVs
i
n rmp
b
c in case ePBC = N
o
.
commit
|
commitdiff
|
tree
2010-07-08
D
avid
va
n
der Spoel
Merge bra
n
ch 'm
a
ster
'
of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-07
David van der Spoe
l
M
e
rge branch 'mas
t
e
r' of gi
t
.
gromacs
.
org:groma
c
s
commit
|
commitdiff
|
tree
2010-07-07
David van der
S
p
o
el
F
i
xed mis
e
rable bug i
n
c
o
mmrec
.
h
where an int ar
r
a
y
.
.
.
commit
|
commitdiff
|
tree
2010-07-06
David van der
S
poel
Fixed bug i
n
g
m
x_sumf_co
m
m where a double array
w
as
.
.
.
commit
|
commitdiff
|
tree
2010-07-05
D
a
vid van der Spoel
Merge branch 'master
'
of git
.
g
r
o
m
acs
.
or
g
:
g
romacs
commit
|
commitdiff
|
tree
2010-07-05
Davi
d
van der
S
poel
Merge branc
h
'master' of git
.
gromacs
.
org
:
g
romacs
commit
|
commitdiff
|
tree
2010-07-05
D
a
vid van der Spoel
A
d
ded sfactor
.
dat to the
i
nstallation targ
e
ts in sha
r
e
.
.
.
commit
|
commitdiff
|
tree
2010-07-03
Dav
i
d
van
der Spoel
Fixed
i
nclud
e
statements such
t
h
a
t double preci
s
ion
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
D
a
v
id van der Spoel
Mer
g
e branch 'master
'
of git
.
g
ro
m
acs
.
org:gr
o
mac
s
commit
|
commitdiff
|
tree
2010-07-02
D
a
v
id van de
r
Spoel
Made removing pbc
n
on-static
.
This affects many analysis
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
David va
n
der
S
p
oel
Merge branch
'mast
e
r' of git
.
gr
o
macs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2010-07-02
Da
v
id v
a
n
der Spoel
F
i
xed bug http
:
//bugzi
l
la
.
gromacs
.
org/
s
how_bug
.
c
g
i
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
David van der Spoel
F
i
xed http
:
//b
u
gzil
l
a
.
gr
o
macs
.
o
rg/show_
b
ug
.
c
gi?
i
d
=457
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
Da
v
i
d
van d
e
r Sp
o
el
Merge bra
n
c
h
'master
'
of git
.
groma
c
s
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2010-06-30
David van der Spoel
F
i
xed bug i
n
b
-
f
a
ct
o
rs outp
u
t by g_confrms
.
T
h
ey we
r
e
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
D
a
vid
v
an d
e
r Spoel
Added missing argumen
t
step to trotter_upda
t
e
.
How
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
D
a
vid van der
Spoe
l
Merge branch '
m
aster'
o
f git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-27
Dav
i
d van de
r
Spoe
l
U
pdate
d
CMake
L
ists
.
txt in ngmx
dir
e
ctory to exclud
e
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David van der Sp
o
el
Fixed
many issues
r
eg
a
rding to compilation with
C
+
.
.
.
commit
|
commitdiff
|
tree
2010-06-18
David
v
an der Spoel
Fixed M
a
kefi
l
e
.
am
leading
t
o warnings
.
commit
|
commitdiff
|
tree
2010-06-14
David
van der Spoel
Fixed mak
e
_edi
.
c
commit
|
commitdiff
|
tree
2010-06-14
David van der Spoel
Merge br
a
nch 'mas
t
er' of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-14
David van
d
e
r S
p
oel
Added more
f
ixes
i
n comment te
x
ts, genero
u
s
ly pro
v
ided
.
.
.
commit
|
commitdiff
|
tree
2010-06-12
David
van de
r
Spoel
Fix
e
d a lot of spelling errors in comments and
documentation
.
.
.
commit
|
commitdiff
|
tree
2010-06-11
Dav
i
d
van
der Spoel
Me
r
ge branch '
m
a
s
te
r
' of git
.
gromac
s
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-06-11
D
a
vid
v
an d
e
r Spoel
Fixed
f
orce
fiel
d
files f
o
r ATP in order t
o
cle
a
r bug
commit
|
commitdiff
|
tree
2010-06-10
D
a
vid van de
r
Spoel
M
e
rge branch
'
m
aster
'
o
f git
.
gro
m
acs
.
org:gr
o
m
acs
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
Mad
e
legend more or le
s
s work in g_
c
hi
.
Don'
t
know
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David
v
an de
r
Spoel
Fix
e
d S
E
GV in
g
_
c
hi as d
e
scribed
i
n bug 430
.
commit
|
commitdiff
|
tree
2010-06-10
Da
v
i
d
v
a
n der Spoel
Added opt
i
o
n
-
nopb
c
t
o
g
_rmsdist in
order to
f
i
x
commit
|
commitdiff
|
tree
2010-06-10
D
avid
van der Spoe
l
Pedanti
c
c
h
ange
i
n the c
h
eck whether a fi
l
ename is
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
D
avid van der Sp
o
el
Rena
m
ed
s
ome pr
o
grams to follow the g_ doc
t
rine: lu
c
k
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
Clean
e
d up an
d
r
enamed fi
l
e
s
in ngmx directo
r
y
t
o better
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoe
l
Renamed some
files in a roundabout
way to adhere to
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van der S
p
o
e
l
Removed average
.
c, that functionality is now i
n
g_analyze
.
commit
|
commitdiff
|
tree
2010-06-10
David
van der Spoel
Fixe
d
s
t
range typo in gmx_dih
.
c
commit
|
commitdiff
|
tree
2010-06-06
David van der Spo
e
l
Moved w
a
rning message in add_atomtyp
e
to be
p
rin
t
ed
.
.
.
commit
|
commitdiff
|
tree
2010-06-03
Davi
d
van der
S
poel
Made x2top (v
e
ry) slightly
functional again
.
Still
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoel
Changed error m
e
ssage for settle problems
,
su
c
h t
h
at
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoel
Add
e
d explicit
a
ngle in ACE dec
l
ara
t
ion in gro
m
acs
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoe
l
Fixe
d
t
y
p
e in gmx_morph
.
c: e
f
T
RO
-
> efTR
X
which lead
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David v
a
n der Spoe
l
F
i
x
ed bug 39
6
.
In
f
act
i
t
w
as already fixed partl
y
.
commit
|
commitdiff
|
tree
2010-06-02
David
v
an der S
p
oel
Fi
x
e
d bug 401 by implementing the proposed p
a
tch th
a
t
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
D
a
v
i
d v
a
n der
S
poel
Fixed
bug
381 by adding the number of th
e
fir
s
t
a
tom
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
Dav
i
d va
n
der Spoel
Fixed bu
g
34
9
.
The file made with the -v
i
s op
t
ion has
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
Dav
i
d van der Spoel
M
e
rg
e
branch '
m
aster' of git
.
g
romacs
.
or
g
:gro
m
acs
commit
|
commitdiff
|
tree
2010-06-02
David va
n
der S
p
o
el
Removed option CAN_DT fro
m
g
_
m
s
d, s
i
nce it cannot
handle
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
Dav
i
d van der
S
po
e
l
Increased bu
f
fer
s
ize for
r
eading in a
w
hole file at
.
.
.
commit
|
commitdiff
|
tree
2010-05-25
Davi
d
van der S
p
oel
Me
r
ge
bran
c
h 'master' of git
.
gromacs
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2010-05-25
David van d
e
r Spoel
Added one more!
commit
|
commitdiff
|
tree
2010-05-24
David
v
an d
e
r Spoe
l
Re
m
oved C++
s
tyle comment
s
in mdrun
.
commit
|
commitdiff
|
tree
2010-05-21
David v
a
n
der Spoel
Fixed
c
ompilation warnings and
r
emoved spurious
C
+
.
.
.
commit
|
commitdiff
|
tree
2010-05-21
David van
d
er Spoel
Added 1
commit
|
commitdiff
|
tree
2010-05-20
D
avid van de
r
Spoel
Made g_an
a
lyze compile again, b
u
t ot li
n
k yet
.
commit
|
commitdiff
|
tree
2010-05-19
Da
v
id van
d
e
r Spoel
Merge br
a
nch 'master
'
of
g
i
t
.
gromacs
.
or
g
:grom
a
c
s
commit
|
commitdiff
|
tree
2010-05-19
D
avid va
n
der Spo
e
l
Adde
d
check in read_pd
b
for ex
i
stence
o
f t_resinfo
.
.
.
commit
|
commitdiff
|
tree
2010-05-18
David van der
Spoel
Adde
d
a cool quote,
a
nd removed two comma's in op
e
nmp
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
Dav
i
d van der Spoe
l
M
e
rge br
a
nch
'ma
s
ter' of git
.
g
romacs
.
o
r
g
:gromacs
commit
|
commitdiff
|
tree
2010-05-16
David van der Spoel
F
ixed scattering
f
unction c
o
de in g_rdf
.
A new
file
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David
van der Spoel
Added multi regression a
n
alys
i
s
to g_analyze
.
See inf
o
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David va
n
der Spoel
Fixed compilati
o
n
issue in geminate
.
c due to non-defined
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
Da
v
id va
n
de
r
Spoel
Merge b
r
an
c
h 'master' of
git@git
.
gromacs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-05-12
David
v
an der
S
p
o
el
Mer
g
e bran
c
h 'master'
of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-12
David van der Spoel
D
e
lted two more superflu
o
us files
commit
|
commitdiff
|
tree
2010-05-11
D
avid van
d
er Spoe
l
Cle
a
ned
u
p
in top
direc
t
ory
.
Mo
v
ed a few old it
p
files
.
.
.
commit
|
commitdiff
|
tree
2010-05-11
David va
n
der Spoe
l
Moved phosphat
e
files into
g
mx
.
ff directory
.
commit
|
commitdiff
|
tree
2010-05-11
David van der Spoe
l
Moved propan
o
l itp file t
o
p oplsaa
.
ff
,
removed
t
wo
.
.
.
commit
|
commitdiff
|
tree
2010-05-02
David van der Spoe
l
M
e
r
g
e branch '
m
a
ste
r
'
of git@git
.
groma
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-04-30
David van der Spoel
A
d
de
d
one
commit
|
commitdiff
|
tree
2010-04-26
David van der
Spoel
Made histogramming
s
lightly more flexible
.
Used in
.
.
.
commit
|
commitdiff
|
tree
2010-04-12
David van de
r
Spo
e
l
Merge
branch 'master
'
of git@g
i
t
.
g
r
o
m
ac
s
.
o
rg:groma
c
s
commit
|
commitdiff
|
tree
2010-04-12
D
av
i
d van der Spoel
C
h
ang
e
d the output
of
topology
files t
o
incl
u
d
e the
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
Da
v
id van der Spoel
M
erge branch 'mast
e
r' of git@g
i
t
.
gromacs
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2010-04-06
D
a
vid van der
S
po
e
l
Added statement to set rtp to NULL
.
commit
|
commitdiff
|
tree
2010-04-06
D
a
vid van de
r
Sp
o
el
Re
v
ert "Add
e
d arg
u
ment rtp
n
a
me to
t_ato
m
s
_set_re
s
info
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
David va
n
der Spoel
Add
e
d argum
e
nt rtpname to
t
_atoms_set_resinfo to
avoid
.
.
.
commit
|
commitdiff
|
tree
2010-04-04
David
v
an der Spoel
Added one
.
commit
|
commitdiff
|
tree
2010-04-04
David va
n
d
e
r Spoel
Mer
g
e branch 'm
a
ster' of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-03-31
David
v
an der Spoel
Add
e
d on
e
commit
|
commitdiff
|
tree
2010-03-12
David va
n
d
er Spoel
Merge
b
ranch 'mast
e
r' of
git
.
gromacs
.
o
r
g:gr
o
macs
commit
|
commitdiff
|
tree
2010-03-12
Da
v
id van de
r
Spoel
Added flush
a
f
ter writing to debug
file
commit
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2010-03-11
D
a
v
id van der Spoel
Aded functi
o
n
c
o
p
y_t_atoms, upda
t
ed func
t
ion add_t_ato
m
s
.
.
.
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2010-03-10
David v
a
n
der Spo
e
l
Merg
e
b
ranc
h
'master' of git@git
.
gromacs
.
org:gr
o
mac
s
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2010-03-10
Davi
d
v
a
n der
S
poe
l
Added rou
t
ine add_t_a
t
oms to increase
t
he length of
.
.
.
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