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Added fatal error for when people use energy files for computing dipoles. This
2010-12-09
Dav
i
d
v
an
d
er Spoel
Add
e
d fatal error for
w
hen people use energy
files
.
.
.
commit
|
commitdiff
|
tree
2010-11-28
Davi
d
van der Spoel
Fixed bugzilla 61
6
about formattin
g
in the
help text
.
commit
|
commitdiff
|
tree
2010-11-26
D
avid van der
S
poel
F
ixed SEGV bug
in
g
_sham
.
commit
|
commitdiff
|
tree
2010-11-18
David van
d
er Spoel
M
ade
printing in chec
k
_m
u
lti_init conditiona
l
,
depend
i
n
g
.
.
.
commit
|
commitdiff
|
tree
2010-11-02
David van der Spoel
Fixed bug
608
b
y throwing a fatal err
o
r
i
n
grompp
.
commit
|
commitdiff
|
tree
2010-10-28
David van der Sp
o
e
l
Merge branch 'release-
4
-
5
-p
a
tches'
o
f git
.
gromac
s
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-10-08
David van
d
er
S
p
oel
Me
r
ge branc
h
're
l
ease
-
4-5-
p
a
t
c
hes' of g
i
t
.
gromac
s
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-10-07
Dav
i
d van
d
e
r Spoel
Fixed compilation iss
u
es with C99
c
om
p
atibility
.
commit
|
commitdiff
|
tree
2010-10-07
Davi
d
van der Spoel
Fixes and
small additions to g_wham, due t
o
Joc
h
en
.
.
.
commit
|
commitdiff
|
tree
2010-09-28
David va
n
d
e
r
Spoel
Re-adde
d
g_kinet
i
cs
t
o
s
r
c/to
o
ls/Make
f
ile
.
a
m
commit
|
commitdiff
|
tree
2010-09-25
Dav
i
d van
d
er Spoe
l
Added software-r
e
lated
q
uote
commit
|
commitdiff
|
tree
2010-09-24
David van
der
S
poel
Upd
a
ted
to
r
e
flect bug
5
57
.
commit
|
commitdiff
|
tree
2010-09-20
David van der
Spoel
Merge branch
'rel
e
ase-4-5-patches' of g
i
t@gi
t
.
g
r
omac
s
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
David van der Spo
e
l
Fixed
b
u
g http://bugz
i
lla
.
gromacs
.
org/show_bug
.
c
g
i
.
.
.
commit
|
commitdiff
|
tree
2010-09-16
David va
n
der S
p
oel
Corr
e
ct
e
d
name of one o
f
the devel
o
pers listed in h
e
ader
.
commit
|
commitdiff
|
tree
2010-09-14
David
van der Spoel
Fixed bug
5
5
3
b
y
checking whe
t
her a
n
a
tom name is
l
onger
.
.
.
commit
|
commitdiff
|
tree
2010-09-12
David
v
a
n de
r
Spoel
F
i
xe
d
demo
t
o w
o
r
k
wi
t
h
n
ew pdb2gmx that
requi
r
es two
.
.
.
commit
|
commitdiff
|
tree
2010-08-25
Dav
i
d van der Sp
o
el
Made genrestr -cons
t
r to pro
d
uce constraints of
t
yp
e
.
.
.
commit
|
commitdiff
|
tree
2010-08-22
Davi
d
van
d
er S
p
oel
Fixed
b
ug 417
.
commit
|
commitdiff
|
tree
2010-08-19
David
van der Spoel
Fixes more mi
s
er
y
in
f
unction
s
kipstr, wher
e
pointer
s
.
.
.
commit
|
commitdiff
|
tree
2010-08-19
David van
d
er
S
p
oel
Added two
missing include fi
l
es
.
Fixed horri
b
le codi
n
g
.
.
.
commit
|
commitdiff
|
tree
2010-08-04
D
avid van der Spoel
Fixed
reuse o
f
v
ar
i
able as t
e
mp variable befor
e
printing
.
.
.
commit
|
commitdiff
|
tree
2010-08-03
David van der Spoel
Fixed bug 487 a
c
cord
i
ng
to
provided patc
h
.
commit
|
commitdiff
|
tree
2010-08-03
David van
d
e
r
Spo
e
l
F
i
x
e
d documentatio
n
text according to bugz
i
lla 486
commit
|
commitdiff
|
tree
2010-08-01
D
avid v
a
n
d
er Spoel
Merge branch
'
releas
e
-4-5-
p
atches' of git
.
gro
m
acs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-01
David v
a
n
d
er Spoel
Moved pd
b
2to
p
.
h from src
/
kernel to inc
l
ude t
o
a
llow
.
.
.
commit
|
commitdiff
|
tree
2010-07-31
David van
d
er Spoel
Renamed ty
p
e
n
a
me t
o
my_t
y
pename in index
.
c si
n
ce typename
.
.
.
commit
|
commitdiff
|
tree
2010-07-15
David van der Spoel
Fixed compila
t
ion issue corresponding
to bug 468
commit
|
commitdiff
|
tree
2010-07-14
David van d
e
r Spo
e
l
F
i
xed bug 4
6
7 realtin
g
to
p
db2gmx outpu
t
of the water
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
David van d
e
r
Spoel
A
dd
e
d cita
t
ion for scat
t
er
i
n
g
fact
o
rs
.
Us
e
d in g_rdf
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
David van der Sp
o
el
Adde
d
more
a
toms to the s
c
atter
i
ng
f
a
c
tor data file
.
commit
|
commitdiff
|
tree
2010-07-14
David
van der
Spoel
Fixed bug 46
2
.
pd
b
2gmx should now
pr
o
duce the corr
e
ct
.
.
.
commit
|
commitdiff
|
tree
2010-07-13
Da
v
id van der S
p
o
el
Fix
e
d bug 466
by c
o
mmenting out the o
f
fending l
i
nes
.
.
.
commit
|
commitdiff
|
tree
2010-07-12
Dav
i
d van der Spoel
Merge branch 'master' of gi
t
@
git
.
g
r
o
macs
.
org:
g
roma
c
s
commit
|
commitdiff
|
tree
2010-07-12
D
avid van der Spoel
Add
e
d initialization of pbc struct in genborn
.
c
.
commit
|
commitdiff
|
tree
2010-07-09
David
v
a
n der Spoel
Ad
d
ed ini
t
ia
l
iza
t
ion of pbc structure before calc_
g
b_
f
orces
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
David van der Spoel
Merge branch 'master' of git
.
g
romacs
.
org:gr
o
m
a
cs
commit
|
commitdiff
|
tree
2010-07-08
D
a
vid van der Spoel
Added bondedt
y
pes section to rtp
files
.
I
t
might
be
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
David van der
S
poel
Removed possi
b
l
e S
E
GVs in rmpbc in case ePBC = No
.
commit
|
commitdiff
|
tree
2010-07-08
Davi
d
van der Sp
o
el
M
e
rge branch 'master' of git
.
gromac
s
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2010-07-07
D
avi
d
v
a
n der
Spoel
M
e
r
ge branch 'master' of git
.
g
r
omacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-07
D
avi
d
van der
S
poel
Fixed miserable
bug
i
n
commrec
.
h wher
e
an
i
nt array
.
.
.
commit
|
commitdiff
|
tree
2010-07-06
D
a
vid v
a
n
der S
p
oel
F
ixed bug in gmx_sumf_comm whe
r
e
a
doub
l
e
a
rra
y
was
.
.
.
commit
|
commitdiff
|
tree
2010-07-05
David van der S
p
oel
Merge b
r
anch
'
m
a
s
ter' of git
.
gr
o
macs
.
o
r
g:g
r
omacs
commit
|
commitdiff
|
tree
2010-07-05
David van der S
p
o
el
Mer
g
e
b
ranch 'ma
s
t
e
r
'
of git
.
gromacs
.
org
:
grom
a
cs
commit
|
commitdiff
|
tree
2010-07-05
David
v
an der Spoel
Ad
d
ed sfactor
.
d
at to t
h
e in
s
t
a
llation tar
g
et
s
i
n s
h
are
.
.
.
commit
|
commitdiff
|
tree
2010-07-03
David va
n
der
S
poel
F
ixed includ
e
statements such
t
hat
d
ouble precision
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
David v
a
n der Spoel
Merge branch 'ma
s
ter
'
of git
.
gromacs
.
o
rg:grom
a
cs
commit
|
commitdiff
|
tree
2010-07-02
Dav
i
d
v
an der Spoel
Made removing pb
c
non-static
.
Th
i
s
a
f
fects
m
any anal
y
sis
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
David van der Spoel
Merge
b
ra
n
ch 'master' of
git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-02
David van der Spoe
l
Fixed
bug http://bugzilla
.
gromacs
.
org/show
_
bug
.
cgi
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
Davi
d
va
n
der Spoel
Fixed http://bugzil
l
a
.
g
r
omacs
.
org/show_bug
.
c
g
i?i
d
=
4
57
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
D
a
vid va
n
de
r
Spoel
Merge
b
ranch 'mas
t
er' of
git
.
g
rom
a
cs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-30
David van
d
er Spoel
Fixed b
u
g in b-fa
c
tors output by g_c
o
n
frms
.
Th
e
y
w
ere
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
D
avid v
a
n der Spoel
Added miss
i
ng argument step to t
r
o
tt
e
r_
u
pda
t
e
.
How
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David van
d
er Spoel
Merge branch 'ma
s
t
e
r' of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-27
David
van
d
er Sp
o
el
Updated CMa
k
e
L
i
sts
.
txt in ngmx
dire
c
tory to exclude
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
Da
v
id van der Spoel
F
i
xed ma
n
y issues regarding t
o
c
o
mp
i
lation wi
t
h
C+
.
.
.
commit
|
commitdiff
|
tree
2010-06-18
David
v
a
n
der Spoel
Fix
e
d Mak
e
fil
e
.
am
l
eading to war
n
ings
.
commit
|
commitdiff
|
tree
2010-06-14
David va
n
de
r
Spoel
Fixe
d
m
a
ke
_
e
d
i
.
c
commit
|
commitdiff
|
tree
2010-06-14
David van
de
r
Sp
o
el
M
e
rge br
a
nch 'master
'
of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-14
D
avid van der
S
poel
Add
e
d more fixes in comment texts, ge
n
e
r
ously
pro
v
ided
.
.
.
commit
|
commitdiff
|
tree
2010-06-12
David van
d
er
S
poe
l
Fix
e
d
a
lot of spelling errors in comment
s
and documentation
.
.
.
commit
|
commitdiff
|
tree
2010-06-11
David van der Spoel
Merge branch 'master' o
f
git
.
gro
m
acs
.
or
g
:gr
o
m
acs
commit
|
commitdiff
|
tree
2010-06-11
David va
n
der Spo
e
l
F
ixed
fo
r
ce field
f
iles for ATP in
o
rder to cle
a
r bug
commit
|
commitdiff
|
tree
2010-06-10
David
v
an
d
er Spoel
Merge bran
c
h 'master' of git
.
g
r
omacs
.
org:gr
o
ma
c
s
commit
|
commitdiff
|
tree
2010-06-10
D
a
vid
v
a
n der Spoel
Ma
d
e le
g
end more or
less
w
o
r
k in g_chi
.
Don
'
t kno
w
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David
v
an
der Spoel
F
i
xed SEG
V
in g_chi as descri
b
ed in
b
u
g
430
.
commit
|
commitdiff
|
tree
2010-06-10
David
v
an
de
r
Spoe
l
Added option -nopbc to g_rms
d
is
t
in order
t
o fix
commit
|
commitdiff
|
tree
2010-06-10
David va
n
der Spoe
l
P
e
d
a
ntic
change
i
n the ch
e
ck wheth
e
r a fi
l
e
name is
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
D
a
vid van de
r
Sp
o
el
R
e
named s
o
me programs to
f
ollow the g_ doc
t
rine: luck
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoe
l
Cle
a
ned
u
p and renamed files
i
n ngm
x
directo
r
y to better
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
Da
v
id van der Spo
e
l
Renamed some files in a
r
o
u
n
dabout wa
y
to adhere to
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
D
avid
van der Spoel
Removed
a
ver
a
ge
.
c, that
f
u
n
ction
a
lity
is now
i
n
g_anal
y
ze
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
Fixed s
t
ran
g
e typo in gmx_d
i
h
.
c
commit
|
commitdiff
|
tree
2010-06-06
Davi
d
van der Spoel
M
oved warning m
e
ssage in add_atomt
y
pe
t
o
b
e printed
.
.
.
commit
|
commitdiff
|
tree
2010-06-03
David va
n
der Spoel
Ma
d
e x
2
top
(
very
)
slightly f
u
nc
t
ional again
.
Still
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
D
a
vid van der Sp
o
el
Changed error m
e
ssage for settle p
r
oblems, such that
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
D
a
v
id van
der Spoel
A
dded e
x
pl
i
cit angl
e
in ACE declaration in gromacs
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David v
a
n
der
Sp
o
el
Fixed type in gmx_m
o
r
ph
.
c: efTRO -> efTRX whi
c
h lead
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
D
a
vid van der Spoel
Fi
x
e
d
bug 396
.
In fact
i
t w
a
s already fixed
partly
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoel
F
i
xed b
u
g 401 b
y
i
m
pl
e
me
n
ting the pr
o
posed
patch that
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
Da
v
id van der
S
poel
Fixed
b
u
g 381
by adding the number
o
f the first atom
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoel
Fixed bug
3
4
9
.
Th
e
fi
l
e made wit
h
the -vis o
p
tion h
a
s
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoel
Merge branch 'master' of git
.
g
r
o
macs
.
o
r
g:gro
m
acs
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoel
Remo
v
ed op
t
ion
C
AN
_
DT fro
m
g_msd
,
sin
c
e it cannot
h
a
ndle
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoel
Incr
e
ased buf
f
er size for reading in a whole file at
.
.
.
commit
|
commitdiff
|
tree
2010-05-25
David
v
an der Spoel
Merg
e
b
r
an
c
h '
m
aster' of
g
i
t
.
g
r
o
macs
.
o
rg:gromac
s
commit
|
commitdiff
|
tree
2010-05-25
Davi
d
v
a
n der Spoel
Added one
m
o
r
e
!
commit
|
commitdiff
|
tree
2010-05-24
David v
a
n d
e
r
S
p
oel
Re
m
oved C
+
+ s
t
yle
c
omm
e
nts in m
d
run
.
commit
|
commitdiff
|
tree
2010-05-21
Da
v
id van
der Spoel
F
i
xed compilat
i
on warnings and
re
m
o
ved spurious C+
.
.
.
commit
|
commitdiff
|
tree
2010-05-21
Davi
d
v
a
n der Spoel
Added 1
commit
|
commitdiff
|
tree
2010-05-20
David
van
d
e
r Spoel
Made
g
_
analyze
c
o
mpile ag
a
in, but ot
l
i
n
k y
e
t
.
commit
|
commitdiff
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tree
2010-05-19
David van der S
p
oel
M
erge bran
c
h
'
master' of git
.
gr
o
macs
.
o
r
g:gr
o
mac
s
commit
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commitdiff
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tree
2010-05-19
David van de
r
Spoel
A
dded chec
k
in read_pdb for existence of
t_resinfo
.
.
.
commit
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commitdiff
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tree
2010-05-18
Da
v
i
d
v
an de
r
Sp
o
el
Added a
c
ool quote,
a
nd removed
t
wo comma's in openmp
.
.
.
commit
|
commitdiff
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tree
2010-05-16
David van d
e
r Spoel
Me
r
g
e bra
n
c
h 'master' of
g
it
.
gromacs
.
org:
g
ro
m
a
c
s
commit
|
commitdiff
|
tree
2010-05-16
D
a
vid
van der Spoel
Fixed scattering
functio
n
code in g_rd
f
.
A new f
i
l
e
.
.
.
commit
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commitdiff
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tree
2010-05-16
Davi
d
van der Sp
o
el
A
d
ded multi re
g
ression
analy
s
is to g_a
n
a
l
yze
.
See i
n
fo
.
.
.
commit
|
commitdiff
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tree
2010-05-16
Dav
i
d van der Spoel
Fixed comp
i
lat
i
o
n
is
s
u
e in geminate
.
c due to non
-
d
efined
.
.
.
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