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Fixed force field files for ATP in order to clear bug
2010-06-11
David van
d
er Spoel
Fixed force fie
l
d files for ATP
i
n o
r
d
e
r to clear bug
commit
|
commitdiff
|
tree
2010-06-10
David
van der Spoel
Me
r
ge branch 'master
'
of git
.
gromacs
.
org
:
gromacs
commit
|
commitdiff
|
tree
2010-06-10
David van
d
er Spoel
Made legend more or le
s
s work in g_chi
.
Do
n
't kn
o
w
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David v
a
n der
Spoel
Fixed SEG
V
in
g
_chi
a
s d
e
scribed in bug 430
.
commit
|
commitdiff
|
tree
2010-06-10
D
a
v
i
d van
d
er Spoel
A
dded opti
o
n -no
p
bc to g_r
m
sdist
in or
d
er to fix
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoe
l
Pedantic cha
n
g
e
in the check
whether a f
i
le
n
a
m
e is
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
Davi
d
van der Spoel
Re
n
am
e
d som
e
programs t
o
foll
o
w the g_ do
c
trine: luck
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van der
S
poel
Clea
n
ed up and
r
e
n
a
med files
i
n ngmx directo
r
y to bette
r
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
D
a
vid van
d
e
r
Sp
o
el
Renamed some files in a roundabout
w
ay to adhere
t
o
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van de
r
Spoel
Removed ave
r
age
.
c
,
that functional
i
ty
i
s
n
o
w in g_
a
nalyze
.
commit
|
commitdiff
|
tree
2010-06-10
David v
a
n
der
Spoel
F
ix
e
d str
a
nge typ
o
i
n
g
mx_dih
.
c
commit
|
commitdiff
|
tree
2010-06-06
Da
v
i
d
v
a
n
der Spoel
Moved w
a
rning message in add_atomtype
t
o
be printed
.
.
.
commit
|
commitdiff
|
tree
2010-06-03
D
a
vid v
a
n
d
er Spoel
Made x2
t
op (very) s
l
ightly
functional again
.
Stil
l
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoel
Changed error message f
o
r settle problems, such
t
hat
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
D
av
i
d van
d
er Spoel
Added expl
i
cit angle in AC
E
d
e
claration in gromacs
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Sp
o
el
Fixed type in gmx_morph
.
c
:
efTRO ->
e
fTRX which lead
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
D
a
v
id v
a
n der Spoel
Fixed b
u
g 396
.
I
n
fa
c
t it
was already f
i
xed p
a
rtly
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spo
e
l
Fixed bug 401 by implem
e
nting t
h
e
p
r
oposed patch that
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David va
n
der Spoel
Fixed bug 381 by
adding
t
h
e number of the fir
s
t atom
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
D
a
v
id van der Spoel
Fixed
b
ug 349
.
The file m
a
d
e
with the -vis option
has
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
Davi
d
van der Spoel
Merge bran
c
h
'master' of git
.
gromacs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-06-02
Dav
i
d van de
r
Spoel
Re
m
o
ved op
t
ion C
A
N_DT from g_msd, since it
can
n
ot handle
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der S
p
o
e
l
In
c
r
e
a
sed
b
uffer size
for reading in a whole
file at
.
.
.
commit
|
commitdiff
|
tree
2010-05-25
Davi
d
van de
r
Spoel
Merge
branch 'master' of
git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-25
Davi
d
va
n
der Spo
e
l
Added o
n
e more!
commit
|
commitdiff
|
tree
2010-05-24
Da
v
id v
a
n der Spoel
Removed C
+
+ s
t
yle
c
o
mments in
m
drun
.
commit
|
commitdiff
|
tree
2010-05-21
David van d
e
r
S
p
o
el
Fixed compilati
o
n
w
arnings and
r
emoved spuri
o
us C+
.
.
.
commit
|
commitdiff
|
tree
2010-05-21
David van der Spoel
Add
e
d
1
commit
|
commitdiff
|
tree
2010-05-20
David van
d
er Spoel
Made g_analyze compi
l
e again,
b
u
t
ot link y
e
t
.
commit
|
commitdiff
|
tree
2010-05-19
David van der Spoel
Me
r
ge
b
r
anch 'master
'
of git
.
gromacs
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2010-05-19
David
v
an der
Spoel
Ad
d
ed che
c
k in read_pdb
f
or existenc
e
of t_resi
n
fo
.
.
.
commit
|
commitdiff
|
tree
2010-05-18
D
a
vid van der Spoel
Added a cool quote,
a
nd removed two comm
a
's in op
e
nm
p
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David
v
an
d
er Spoel
Merge branch
'
master' of git
.
g
r
oma
c
s
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2010-05-16
David va
n
der
Spoel
Fixe
d
s
c
attering fu
n
c
tio
n
code
i
n g_rdf
.
A new file
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
Da
v
id van der S
p
oel
A
d
ded multi reg
r
essi
o
n analysis to g_analyz
e
.
See info
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David van der Spoel
F
ixed compilation issue i
n
gemi
n
ate
.
c due to non-define
d
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David v
a
n der Spoel
M
erge branch 'ma
s
ter' o
f
git@git
.
gromacs
.
o
r
g
:
gromacs
commit
|
commitdiff
|
tree
2010-05-12
David van de
r
Spoel
Merge branch 'master'
o
f
g
i
t
.
gromacs
.
org:gr
o
m
acs
commit
|
commitdiff
|
tree
2010-05-12
David v
a
n de
r
S
poel
Delted
t
wo more superfluous files
commit
|
commitdiff
|
tree
2010-05-11
D
avid van
d
e
r
S
poe
l
Cleaned up in t
o
p d
i
rectory
.
Moved
a
few old itp files
.
.
.
commit
|
commitdiff
|
tree
2010-05-11
Dav
i
d
van der
S
p
o
e
l
Moved
phos
p
ha
t
e files into
gmx
.
ff directory
.
commit
|
commitdiff
|
tree
2010-05-11
David
van der
Spoel
Moved propanol i
t
p
f
ile top oplsaa
.
ff
,
removed
tw
o
.
.
.
commit
|
commitdiff
|
tree
2010-05-02
D
a
v
id van der
Spoel
Merge branch '
m
aster'
o
f g
i
t@gi
t
.
gromacs
.
org:gromac
s
commit
|
commitdiff
|
tree
2010-04-30
David van der Spoel
Added o
n
e
commit
|
commitdiff
|
tree
2010-04-26
David
v
an de
r
S
p
oel
Made histogramming sli
g
h
tly more flexib
l
e
.
Used in
.
.
.
commit
|
commitdiff
|
tree
2010-04-12
David
van der
Spoel
Merge branch 'master' of
git@git
.
groma
c
s
.
org:gro
m
a
c
s
commit
|
commitdiff
|
tree
2010-04-12
David van
d
er Spo
e
l
Ch
a
ng
e
d
the output of
t
opology fi
l
es to i
n
clu
d
e the
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
D
a
v
id
v
an der Spoel
Me
r
ge b
r
anch 'mas
t
er' of g
i
t@git
.
groma
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-04-06
D
a
vid van
d
er Spoel
Add
e
d st
a
tement to
se
t
r
tp to NULL
.
commit
|
commitdiff
|
tree
2010-04-06
David van der Spoel
Revert
"Adde
d
argu
m
ent rtp
n
ame to t_atoms_set_re
s
info
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
Dav
i
d v
a
n der Spoel
Adde
d
arg
u
ment r
t
pname t
o
t_atoms_se
t
_resinfo to avoid
.
.
.
commit
|
commitdiff
|
tree
2010-04-04
David van der S
p
oel
A
d
d
e
d one
.
commit
|
commitdiff
|
tree
2010-04-04
D
av
i
d van
d
er Spoel
Merge branch 'maste
r
' of
git
.
g
romacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-03-31
David v
a
n d
e
r Spoel
Ad
d
ed on
e
commit
|
commitdiff
|
tree
2010-03-12
David van
d
er Spoel
Merge branch 'ma
s
t
e
r' of g
i
t
.
g
r
o
m
a
cs
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2010-03-12
Davi
d
van der Spoe
l
Ad
d
e
d
flush
after writing to debug file
commit
|
commitdiff
|
tree
2010-03-11
D
a
vid van der Spo
e
l
Aded function copy_t_atoms, updated
function add_t_atoms
.
.
.
commit
|
commitdiff
|
tree
2010-03-10
David van der
S
poe
l
Merge br
a
nch
'
master'
o
f git@g
i
t
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-03-10
Davi
d
v
a
n
der Spoel
Added r
o
uti
n
e add_t_atom
s
to increas
e
th
e
length of
.
.
.
commit
|
commitdiff
|
tree
2010-02-15
David van de
r
Spoel
Updated
commit
|
commitdiff
|
tree
2010-02-14
David van
der
S
poel
A
d
d
e
d function to in
c
rea
s
e the array sizes in a t_atoms
.
.
.
commit
|
commitdiff
|
tree
2010-02-13
David van
d
e
r
Spoel
Rep
l
ace
d
some strcpy
b
y st
r
ncpy
t
o avoid
ove
r
fl
o
w
s
.
commit
|
commitdiff
|
tree
2010-02-09
David
v
an der Spoel
Merge branch 'master'
o
f
gi
t
@
git
.
gromac
s
.
o
r
g
:gromac
s
commit
|
commitdiff
|
tree
2010-02-09
David van der
Spoel
Added an empty line to
share/html/Makefile
.
am to
fool
.
.
.
commit
|
commitdiff
|
tree
2010-02-06
Da
v
id van der Spoel
Fixed
htmldir
stuff
.
commit
|
commitdiff
|
tree
2010-02-06
D
avid van d
e
r Spoel
Re
p
lace
d
t
wo strcpy by strncpy in
p
dbio
.
c to pr
e
v
e
nt
.
.
.
commit
|
commitdiff
|
tree
2010-02-05
David van der
Spoel
Configur
e
now
u
ses
t
he --ht
m
ldi
r
op
t
ion
.
commit
|
commitdiff
|
tree
2010-02-05
David van der
Spoe
l
C
onfigure now uses
the --h
t
mldir option
.
commit
|
commitdiff
|
tree
2010-02-05
David van der Spoel
Merge branch
'
maste
r
' of gi
t
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-02-03
Davi
d
va
n
der Spoel
Removed FF
.
dat
f
rom share/top/Make
f
i
l
e
.
a
m
commit
|
commitdiff
|
tree
2010-02-01
David van der Spoe
l
M
e
rge branch 'master'
of g
i
t
.
gromacs
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2010-01-31
David va
n
der Spoel
Merge
br
a
nc
h
'master' of git@
g
it
.
gromac
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-31
David van der Spoel
Adde
d
f
i
le type
.
cub f
o
r Ga
u
ss
i
an
c
ube files
.
commit
|
commitdiff
|
tree
2010-01-28
Da
v
id van de
r
Sp
o
el
M
e
rge branc
h
'mast
e
r' of git@git
.
g
roma
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-28
David van
der Sp
o
el
Added -ncons
t
r
o
ption to g_energy in order to get corr
e
ct
.
.
.
commit
|
commitdiff
|
tree
2010-01-28
Dav
i
d
v
an
d
er
S
poel
Rena
m
e
d function i
n
ca
l
l t
o
low_gmxli
b
fn
commit
|
commitdiff
|
tree
2010-01-28
David va
n
der
S
poel
Added 1
.
commit
|
commitdiff
|
tree
2010-01-27
D
a
vid van der
S
p
o
el
N
o
w I've added all the Makefil
e
.
am
f
or the force field
s
.
commit
|
commitdiff
|
tree
2010-01-27
David van der Spoel
Fixed M
a
kefile
.
am in share/top
.
Will ad
d
t
he Makefile
.
.
.
commit
|
commitdiff
|
tree
2010-01-26
D
avid van der Sp
o
el
Merge branch 'm
a
st
e
r' of git
.
g
roma
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-26
David
v
an der
S
poel
clarified comment
abo
u
t water o
p
ti
m
i
z
ation
commit
|
commitdiff
|
tree
2010-01-23
David van
d
er Sp
o
el
Added a
quote
.
commit
|
commitdiff
|
tree
2010-01-22
David van der Spoel
Merge branch 'mas
t
er' of git@git
.
gromacs
.
org
:
gr
o
ma
c
s
commit
|
commitdiff
|
tree
2010-01-22
Dav
i
d van der Spoel
Adde
d
missing initiation st
a
tements in
a
tomprop following
.
.
.
commit
|
commitdiff
|
tree
2010-01-22
David van der Spoel
M
e
r
g
e branch 'maste
r
'
o
f git
@
git
.
gromacs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2010-01-22
David van d
e
r Spoel
Fixed atom
p
r
op such
that it
(aga
i
n)
o
n
ly
read
s
the
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
D
a
vid van der Sp
o
el
Fi
x
ed co
m
ment fo
r
g_energy
-
h as
w
e
l
l
.
commit
|
commitdiff
|
tree
2010-01-21
David van der Spoel
Fix
e
d erro
n
eous implemen
t
a
t
ion of calcula
t
ion of Cp
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
D
avid van der Spoel
Made p
r
ograms
l
e
ss verbose ab
o
ut atompro
p
s and about
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David van
der Spoel
Fixed h
e
lp output in g_energy
s
uch t
h
a
t
the flu
c
tuatio
n
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David van
d
er Spoel
Merge
branc
h
'master'
o
f git@gi
t
.
g
rom
a
c
s
.
org
:
gr
o
macs
commit
|
commitdiff
|
tree
2010-01-21
D
avi
d
van
de
r
Spoel
Added proper fluctuation
o
utp
u
t to g_energy
.
Now we
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David
van
der Spoel
Merge bra
n
ch 'ma
s
ter
'
of git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-19
David
van der Spoel
M
erge branch 'mas
t
er' of
g
it@git
.
g
r
omacs
.
org
:
g
r
o
macs
commit
|
commitdiff
|
tree
2010-01-11
D
avid va
n
der Spo
e
l
Delete
d
old file
commit
|
commitdiff
|
tree
2009-12-22
D
a
v
i
d van der Spoel
Merge bra
n
ch 'master' of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-12-22
D
avid va
n
der Spoel
Ad
d
ed 1
commit
|
commitdiff
|
tree
2009-12-21
David van der
Spoel
Merge
branch '
m
aste
r
' of gi
t
@git
.
grom
a
cs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-12-14
Dav
i
d v
a
n
der Spoel
Merge branch 'master
'
o
f
g
i
t@gi
t
.
g
ro
m
acs
.
org
:
g
r
o
macs
commit
|
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2009-12-14
David van der Spo
e
l
Cha
n
ged ato
m
numb
e
r
fo
r
OS (
o
pls_17
9
, op
l
s
_
18
0
)
t
o 8
.
.
.
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