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Fixed force field files for ATP in order to clear bug
2010-06-11
David van der Spoel
F
i
x
e
d force field files for ATP
in
o
r
der to clear bug
commit
|
commitdiff
|
tree
2010-06-10
D
a
v
i
d van de
r
Spoel
Merge
b
ranch
'
maste
r
'
of
g
it
.
gro
m
acs
.
org
:
g
r
omacs
commit
|
commitdiff
|
tree
2010-06-10
David
van der Spoel
Made leg
e
nd more or
less work in
g
_ch
i
.
D
o
n't kn
o
w
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van
d
e
r Spoe
l
Fixed SEGV in g_chi as
d
escribed in bug 430
.
commit
|
commitdiff
|
tree
2010-06-10
Dav
i
d
van der S
p
oel
Added option -nopbc to g_rmsdi
s
t
in order t
o
fi
x
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
Pedantic chang
e
i
n
the check whether a filename is
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
D
avid van der Sp
o
el
Renamed some prog
r
ams to follow
t
he g_ doctr
i
ne: luck
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van der
S
poel
C
l
ea
n
ed u
p
and renamed files in ngmx directory
t
o
b
et
t
er
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
Re
n
am
e
d
some f
i
les
i
n
a
roundab
o
ut w
a
y t
o
adhere to
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David va
n
der Spoel
Removed average
.
c, that functionality is n
o
w in g_analyze
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Spo
e
l
Fixed str
a
nge typ
o
in gmx_d
i
h
.
c
commit
|
commitdiff
|
tree
2010-06-06
David van der Spoe
l
Moved wa
r
nin
g
mess
a
ge in add
_
atomtype to be printed
.
.
.
commit
|
commitdiff
|
tree
2010-06-03
D
avid v
a
n der
S
poel
Made
x2top (very)
slightly functional again
.
Still
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David v
a
n der Spoel
C
h
anged error
m
e
ssage for se
t
tle
p
roblems, such that
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
D
avid va
n
der Spo
e
l
Added e
x
plicit angl
e
in AC
E
d
eclaration i
n
gromacs
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
Davi
d
van d
e
r
S
poe
l
Fixed type in gmx_
m
orp
h
.
c
:
efTRO -> efTR
X
which le
a
d
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der
S
po
e
l
Fix
e
d
bug 3
9
6
.
In fact it was a
l
ready fixed par
t
ly
.
commit
|
commitdiff
|
tree
2010-06-02
D
avid v
a
n der Spoel
Fixed bug 401
b
y impleme
n
ting the proposed patch
t
hat
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David
v
an der Spoel
F
i
x
ed bug 381 by adding t
h
e numbe
r
of the
first a
t
om
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
Da
v
i
d
van der
S
p
oel
Fixed bug 34
9
.
The file made with the -vis option
h
as
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der S
p
oe
l
Merge branc
h
'master' of git
.
g
r
o
macs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-02
D
a
vid van der S
p
oel
Removed
o
pti
o
n CAN_DT
f
rom
g
_
msd, since it cannot handle
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
D
a
vid
v
an der Spoel
I
n
creased buffer size for reading in a w
h
ole file at
.
.
.
commit
|
commitdiff
|
tree
2010-05-25
David van der Spoel
Mer
g
e
b
ranch
'master
'
of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-25
David v
a
n der Spoel
Add
e
d
one mo
r
e!
commit
|
commitdiff
|
tree
2010-05-24
Davi
d
van d
e
r Spoel
Re
m
oved C++ sty
l
e
c
omments
in mdrun
.
commit
|
commitdiff
|
tree
2010-05-21
David va
n
d
e
r Spoel
Fixed compil
a
tion warnings and
removed
spurious C+
.
.
.
commit
|
commitdiff
|
tree
2010-05-21
David van der Spoel
A
dded 1
commit
|
commitdiff
|
tree
2010-05-20
Da
v
id van
der Spoel
Made g_
a
n
a
lyze co
m
p
il
e
again,
but ot
l
i
n
k yet
.
commit
|
commitdiff
|
tree
2010-05-19
D
a
v
i
d van d
e
r Spoel
Merg
e
branch 'master' of git
.
g
romacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-19
David van der Sp
o
el
Add
e
d
check in read_pdb for existe
n
ce of t_resinfo
.
.
.
commit
|
commitdiff
|
tree
2010-05-18
David van der Spoel
Added a cool quote, and remo
v
ed two comma'
s
i
n
o
p
en
m
p
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David
v
an der S
p
oel
Merge
b
r
anch 'ma
s
ter' of git
.
groma
c
s
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-05-16
David v
a
n der Spoel
Fixed scattering function code in g_r
d
f
.
A new file
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David van der Spoe
l
Added
multi
regression
a
nalysis to g
_
ana
l
yze
.
See
info
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David
van
d
e
r
Spoel
Fixed comp
i
lation issue in ge
m
inate
.
c
d
u
e
t
o
n
o
n-defined
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
Dav
i
d
van der Spo
e
l
Merge branch 'master' of git@git
.
gromacs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-05-12
David
va
n
de
r
Spoel
M
erge branch 'master' o
f
git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-12
D
avid van der Spoel
D
elted two mor
e
superfluous f
i
les
commit
|
commitdiff
|
tree
2010-05-11
David van der Spo
e
l
Cle
a
ned
u
p
in top directory
.
M
ov
e
d a few old i
t
p files
.
.
.
commit
|
commitdiff
|
tree
2010-05-11
Davi
d
van der
S
poel
Mov
e
d
phospha
t
e files
into gmx
.
ff
d
irectory
.
commit
|
commitdiff
|
tree
2010-05-11
David van der Spoel
Moved propanol
itp fil
e
t
o
p
oplsaa
.
f
f, removed two
.
.
.
commit
|
commitdiff
|
tree
2010-05-02
David
v
an der S
p
oel
Me
r
ge branch 'master
'
of
g
it@g
i
t
.
g
r
o
m
a
c
s
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2010-04-30
David van
der Spoel
Added
on
e
commit
|
commitdiff
|
tree
2010-04-26
David van der Spoel
M
ade histogrammin
g
sl
i
g
h
tly mo
r
e f
l
exible
.
Use
d
i
n
.
.
.
commit
|
commitdiff
|
tree
2010-04-12
David van d
e
r Spoel
Merge branch
'
master' of git
@
git
.
g
r
o
m
ac
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-04-12
David v
a
n der Spoe
l
Ch
a
nge
d
th
e
output of topology
files to include
t
he
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
Davi
d
van der Spoel
Me
r
ge branch
'master' of
git@git
.
gromacs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-04-06
David van der Sp
o
el
Added statement to set r
t
p
to NULL
.
commit
|
commitdiff
|
tree
2010-04-06
D
a
v
id van d
e
r
S
p
o
e
l
Rev
e
rt "A
d
d
e
d argument rtpname to t_atoms_set_res
i
nfo
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
David
v
an
d
e
r
Spoel
Add
e
d
argu
m
ent rtpn
a
me
t
o t_atom
s
_set_resinf
o
to
a
void
.
.
.
commit
|
commitdiff
|
tree
2010-04-04
Da
v
id van der Spoel
Added one
.
commit
|
commitdiff
|
tree
2010-04-04
David
va
n
der Spoe
l
Me
r
ge branch 'master' of git
.
gromacs
.
org
:
gromacs
commit
|
commitdiff
|
tree
2010-03-31
Dav
i
d v
a
n der Spoel
Added one
commit
|
commitdiff
|
tree
2010-03-12
David van der
S
poel
Merge branch 'master' of git
.
gromacs
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2010-03-12
D
a
v
i
d
van der Spoel
Added flu
s
h
af
t
er
w
riting to debug file
commit
|
commitdiff
|
tree
2010-03-11
David van der Spoel
Aded functi
o
n copy_t_
a
toms, updated
f
unc
t
ion add_t_ato
m
s
.
.
.
commit
|
commitdiff
|
tree
2010-03-10
David van der Spoel
Merge
branch
'
m
aster' of g
i
t@git
.
gr
o
macs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-03-10
David van der Spoel
Added
routine add_t_atoms to in
c
rea
s
e the length of
.
.
.
commit
|
commitdiff
|
tree
2010-02-15
David van der S
p
oe
l
U
p
dated
commit
|
commitdiff
|
tree
2010-02-14
Davi
d
van der Spoel
A
dded
functi
o
n
to increa
s
e t
h
e array sizes in a t_atoms
.
.
.
commit
|
commitdiff
|
tree
2010-02-13
David va
n
der
S
poe
l
R
e
plac
e
d some strc
p
y
by strncpy to avoid overflo
w
s
.
commit
|
commitdiff
|
tree
2010-02-09
D
a
vid van de
r
S
p
oel
Me
r
g
e branch 'master'
of git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-02-09
D
a
v
id van
d
er S
p
oel
Added an em
p
ty line to share/html/Makef
i
le
.
am to fool
.
.
.
commit
|
commitdiff
|
tree
2010-02-06
D
avid van der Spoel
Fixe
d
htmld
i
r stuff
.
commit
|
commitdiff
|
tree
2010-02-06
David van de
r
Sp
o
el
R
e
placed two st
r
cp
y
by strncpy in p
d
bio
.
c
to
pre
v
ent
.
.
.
commit
|
commitdiff
|
tree
2010-02-05
David v
a
n
der Sp
o
el
Con
f
igure now uses the --htmldir option
.
commit
|
commitdiff
|
tree
2010-02-05
D
avid van der Spoel
C
onfi
g
ure now uses the --
h
t
m
ldir o
p
t
i
o
n
.
commit
|
commitdiff
|
tree
2010-02-05
David van der Sp
o
el
M
erge branch 'master' of git
.
grom
a
cs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-02-03
David van der Spoel
R
e
mov
e
d FF
.
d
a
t
f
rom
share/top/Makefile
.
a
m
commit
|
commitdiff
|
tree
2010-02-01
David van de
r
Spoel
Me
r
g
e
branch 'master' of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-31
David
van der Sp
o
el
Merg
e
br
a
nch 'ma
s
ter' of git@
g
it
.
g
r
omacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-31
David van
d
er Spoel
Added file
t
ype
.
cub
f
or Gauss
i
a
n cube fil
e
s
.
commit
|
commitdiff
|
tree
2010-01-28
David van der Spoel
M
e
rge branch '
m
aster' of git@g
i
t
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-28
David van der
Spoel
Added
-nconstr
option
to g_energy in or
d
er
t
o get correct
.
.
.
commit
|
commitdiff
|
tree
2010-01-28
David van der Spoel
Renamed
f
unction in
call to low_
g
mxlibfn
commit
|
commitdiff
|
tree
2010-01-28
D
a
vid v
a
n der Spoel
Added 1
.
commit
|
commitdiff
|
tree
2010-01-27
Da
v
id v
a
n der S
p
oel
N
o
w I've a
d
ded
a
ll the Makefile
.
am for
t
he
force fie
l
ds
.
commit
|
commitdiff
|
tree
2010-01-27
D
a
vid
van der
Spoel
F
i
xed
M
a
k
efile
.
am in
share/top
.
Will a
d
d the Makef
i
le
.
.
.
commit
|
commitdiff
|
tree
2010-01-26
David van der S
p
o
e
l
Merg
e
b
ra
n
ch
'mas
t
er' of g
i
t
.
gr
o
macs
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2010-01-26
David va
n
der S
p
o
el
clarified comment
about
w
ater opt
i
mization
commit
|
commitdiff
|
tree
2010-01-23
David van der
S
poel
Added a quote
.
commit
|
commitdiff
|
tree
2010-01-22
David van der Spoel
M
erge
branch '
m
aster' of git@gi
t
.
g
r
omac
s
.
org:g
r
oma
c
s
commit
|
commitdiff
|
tree
2010-01-22
David van der S
p
oel
A
d
ded missing
in
i
tiation statements
in atomp
r
op
f
ollo
w
ing
.
.
.
commit
|
commitdiff
|
tree
2010-01-22
Davi
d
va
n
der Spoel
Merge
branch
'
mas
t
er' of git@git
.
g
romacs
.
o
r
g:grom
a
cs
commit
|
commitdiff
|
tree
2010-01-22
D
avid va
n
der Spoel
F
ixed
atomprop suc
h
t
hat it (aga
i
n
) onl
y
r
ea
d
s the
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David van der Spoel
F
i
xed comment for
g
_e
n
ergy
-
h as
well
.
commit
|
commitdiff
|
tree
2010-01-21
D
avid van der Spoel
F
i
x
ed
erro
n
e
o
us implementation
o
f
calculation o
f
C
p
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David van d
e
r Sp
o
e
l
Made progra
m
s less verbose
a
bout
at
o
mprops and about
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
Da
v
id
van der Spoel
F
i
xed help output i
n
g_e
n
ergy such that the fluctu
a
tion
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David va
n
der Spoel
Merge
b
ranch 'master'
of git@git
.
gro
m
acs
.
org:g
r
om
a
cs
commit
|
commitdiff
|
tree
2010-01-21
David van de
r
Sp
o
el
Add
e
d proper fluctuation output to g_
e
n
e
rgy
.
No
w
we
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
D
a
vid van
d
er Sp
o
el
M
e
rge branch 'm
a
ster' of git@
g
it
.
gromac
s
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2010-01-19
David van der Spoe
l
M
e
r
ge branch 'mast
e
r'
o
f g
i
t
@
git
.
gromac
s
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-01-11
David van der Spoe
l
Deleted
o
l
d
fil
e
commit
|
commitdiff
|
tree
2009-12-22
Da
v
id van d
e
r
S
poel
Merge branch 'mast
e
r'
o
f
git
.
gromacs
.
o
r
g:gro
m
acs
commit
|
commitdiff
|
tree
2009-12-22
David
van der S
p
o
el
Added 1
commit
|
commitdiff
|
tree
2009-12-21
Davi
d
van der
S
p
oel
Mer
g
e branch '
m
aster' of git@g
i
t
.
groma
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2009-12-14
David van der Spo
e
l
Merge br
a
nch 'master' of g
i
t@git
.
grom
a
cs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-12-14
David van der Spoe
l
Cha
n
ged atom
n
umber for OS (opls_179, opls_
1
80) to 8
.
.
.
commit
|
commitdiff
|
tree
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