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Fixed make_edi.c
2010-06-14
David van der Sp
o
e
l
Fixe
d
mak
e
_
e
di
.
c
commit
|
commitdiff
|
tree
2010-06-14
David van d
e
r Sp
o
el
Merge branch 'mast
e
r' of gi
t
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-14
Davi
d
van
der Spoel
Added more fixes
i
n comment texts, generously pro
v
id
e
d
.
.
.
commit
|
commitdiff
|
tree
2010-06-12
David van der Spoel
F
ixe
d
a
lot of spelli
n
g e
r
rors
i
n
comments
a
nd documentation
.
.
.
commit
|
commitdiff
|
tree
2010-06-11
Da
v
id van
d
er Spoel
M
e
rge br
a
n
ch 'master' of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-11
David van d
e
r S
p
o
el
Fixed force f
i
eld files for ATP in ord
e
r to clea
r
b
u
g
commit
|
commitdiff
|
tree
2010-06-10
David van d
e
r S
p
oel
Mer
g
e
b
ranch 'mas
t
er' o
f
git
.
gromacs
.
org:g
r
omac
s
commit
|
commitdiff
|
tree
2010-06-10
Dav
i
d va
n
der Spo
e
l
Made legend more or less work
in g
_
chi
.
Don't kno
w
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van de
r
Spoel
Fixed SE
G
V in g_chi
as
described in
b
ug 43
0
.
commit
|
commitdiff
|
tree
2010-06-10
D
a
v
i
d
v
an de
r
Sp
o
el
A
d
ded
option -nopbc to g_r
m
sdist in order to fix
commit
|
commitdiff
|
tree
2010-06-10
D
a
vid van de
r
Spoel
Pedantic
c
hange in the c
h
eck whether a filename
i
s
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van
de
r
Spoel
Rena
m
ed some program
s
to follow the
g_ d
o
ctrin
e
: luck
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
Da
v
id van der Spoel
Cleaned up
and renamed fil
e
s in n
g
mx
dir
e
ct
o
ry to
b
ett
e
r
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
D
a
vid va
n
d
er Spoel
Rena
m
ed some
files in a
roundabout
w
ay to ad
h
ere to
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van de
r
S
p
oe
l
Removed
a
verage
.
c, that
f
u
n
ctionality is n
o
w
i
n g_an
a
lyze
.
commit
|
commitdiff
|
tree
2010-06-10
David van de
r
S
p
oel
Fi
x
e
d
stra
n
ge typo in
gmx_
d
ih
.
c
commit
|
commitdiff
|
tree
2010-06-06
D
a
vid
van der Spoel
Moved
w
arnin
g
message in add_atomtype to
be printed
.
.
.
commit
|
commitdiff
|
tree
2010-06-03
Dav
i
d van de
r
Spoel
Made x2to
p
(very) slightly functi
o
nal agai
n
.
S
t
ill
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van
d
e
r Sp
o
el
Changed
erro
r
me
s
sag
e
for settle problem
s
,
s
uch th
a
t
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
Davi
d
van der Sp
o
e
l
A
dde
d
explicit angle in A
C
E d
e
c
l
aration in gr
o
ma
c
s
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoel
Fi
x
ed
t
ype
in gmx_
m
orph
.
c: e
f
T
RO
-
> efTRX whic
h
le
a
d
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoel
Fixed
b
ug 396
.
In fac
t
it was already fi
x
ed partly
.
commit
|
commitdiff
|
tree
2010-06-02
David van d
e
r Spoel
Fi
x
ed bu
g
4
0
1
by
implementing
the
proposed patch
t
hat
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van de
r
Spoel
Fixed bug 381 by addi
n
g the
num
b
er of the fir
s
t atom
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van de
r
Spoel
Fi
x
ed bug 349
.
Th
e
fi
l
e made with the -vis opt
i
o
n
has
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
D
av
i
d
v
a
n der Spoel
Merge br
a
nch 'master'
of git
.
groma
c
s
.
or
g
:
groma
c
s
commit
|
commitdiff
|
tree
2010-06-02
David van der S
p
oel
Removed o
p
tion
CAN_D
T
from g_msd, sin
c
e
it
cannot handle
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoel
Increased buf
f
er
s
ize
for r
e
a
d
i
ng i
n
a wh
o
le file at
.
.
.
commit
|
commitdiff
|
tree
2010-05-25
Davi
d
van
der Spo
e
l
Merge bran
c
h 'mas
t
er'
of gi
t
.
gromacs
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2010-05-25
D
a
vid v
a
n d
e
r
S
poel
A
d
d
ed
one more!
commit
|
commitdiff
|
tree
2010-05-24
David van der S
p
oel
Removed
C
++
style comments in mdrun
.
commit
|
commitdiff
|
tree
2010-05-21
D
a
vid van d
e
r Sp
o
el
Fixed
c
ompilation warn
i
n
gs and re
m
oved spurious
C
+
.
.
.
commit
|
commitdiff
|
tree
2010-05-21
David va
n
der Spoel
Added
1
commit
|
commitdiff
|
tree
2010-05-20
D
a
v
id va
n
d
e
r Spoel
M
a
de g_analyze
c
ompile again, but
ot link yet
.
commit
|
commitdiff
|
tree
2010-05-19
David van de
r
Spoel
Merge
b
ranch
'master'
o
f g
i
t
.
gromac
s
.
o
rg:gr
o
macs
commit
|
commitdiff
|
tree
2010-05-19
David van d
e
r
Spoel
Added ch
e
c
k in re
a
d_pdb f
o
r existence
of t_resinf
o
.
.
.
commit
|
commitdiff
|
tree
2010-05-18
David van
der Sp
o
el
A
d
d
e
d
a cool quot
e
, and removed two c
o
mm
a
's in openmp
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David van d
e
r Spoe
l
Merge branch 'master' of git
.
grom
a
c
s
.
org:g
r
oma
c
s
commit
|
commitdiff
|
tree
2010-05-16
David van der Sp
o
el
Fixed scattering function code in g_r
d
f
.
A new file
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
D
avid va
n
d
e
r
S
p
o
el
Adde
d
mul
t
i regr
e
ssion an
a
l
y
sis
t
o g_analy
z
e
.
See
i
nfo
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David
van der
S
poel
Fixed
c
ompi
l
ation
issue in geminate
.
c
d
u
e
to non-de
f
ined
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
Dav
i
d van der Spoel
Merge branch 'master' of git@git
.
gromacs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-05-12
D
a
vid van der Spoel
Merge b
r
anch
'master' of git
.
gr
o
macs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-12
Davi
d
van
d
er
Spoel
Del
t
ed t
w
o more
s
uperfluous files
commit
|
commitdiff
|
tree
2010-05-11
David van der Spoel
Cleaned up in
top directory
.
Moved a few old itp fil
e
s
.
.
.
commit
|
commitdiff
|
tree
2010-05-11
David va
n
der Spoel
M
oved phosphate files into gmx
.
f
f
directo
r
y
.
commit
|
commitdiff
|
tree
2010-05-11
David van de
r
Spo
e
l
Move
d
propanol itp f
i
le
t
op
oplsaa
.
ff, removed two
.
.
.
commit
|
commitdiff
|
tree
2010-05-02
David van der S
p
o
el
Mer
g
e branch 'ma
s
ter' of git@
g
it
.
g
r
omacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-04-30
D
a
vid
v
an der Spoel
Added
one
commit
|
commitdiff
|
tree
2010-04-26
D
avid
v
an d
e
r Spoel
Made
histogra
m
ming slightly more flex
i
ble
.
Used in
.
.
.
commit
|
commitdiff
|
tree
2010-04-12
Da
v
id van d
e
r Spoel
M
e
r
ge br
a
nch 'm
a
ster'
o
f git@gi
t
.
gromac
s
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2010-04-12
D
a
vid va
n
der Spoel
Changed
the
out
p
u
t
o
f
t
opol
o
gy files to include the
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
David van der Spoel
Merge bran
c
h 'master'
of git
@
git
.
gromacs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2010-04-06
David
v
an der Spo
e
l
Added
s
tate
m
ent to set rtp to N
U
LL
.
commit
|
commitdiff
|
tree
2010-04-06
David
v
an der Sp
o
el
Revert "
A
dd
e
d argu
m
en
t
r
t
pname to t_atoms_set_re
s
info
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
David van der S
p
oel
A
d
ded
a
rg
u
m
e
nt rtpname to t_atoms_set_resinfo to avoid
.
.
.
commit
|
commitdiff
|
tree
2010-04-04
Da
v
id va
n
der Spoel
A
d
ded one
.
commit
|
commitdiff
|
tree
2010-04-04
David
van der Spoel
M
erge
b
ranch 'master' of git
.
gro
m
acs
.
o
rg:groma
c
s
commit
|
commitdiff
|
tree
2010-03-31
David van der Spoe
l
Ad
d
ed one
commit
|
commitdiff
|
tree
2010-03-12
David
v
an der Spoel
Merge
branch 'ma
s
t
e
r' of git
.
g
romacs
.
or
g
:
grom
a
cs
commit
|
commitdiff
|
tree
2010-03-12
David van der Spoel
Added flush aft
e
r
w
riting to debu
g
file
commit
|
commitdiff
|
tree
2010-03-11
Da
v
id
van der
Spoel
Aded funct
i
on copy_t_atoms, u
p
dat
e
d function add_t_atom
s
.
.
.
commit
|
commitdiff
|
tree
2010-03-10
David
van der Spoe
l
Merge branch 'master' of git@gi
t
.
groma
c
s
.
o
r
g:
g
r
o
m
acs
commit
|
commitdiff
|
tree
2010-03-10
David van der Spo
e
l
Added routine add_t_atoms to inc
r
eas
e
the leng
t
h
o
f
.
.
.
commit
|
commitdiff
|
tree
2010-02-15
David van der
S
poel
Update
d
commit
|
commitdiff
|
tree
2010-02-14
David v
a
n
der Spoel
Added func
t
ion to inc
r
ease th
e
array sizes in a t_atom
s
.
.
.
commit
|
commitdiff
|
tree
2010-02-13
David van der Spoel
Rep
l
ac
e
d some strcpy by strncp
y
to avo
i
d
ov
e
rflows
.
commit
|
commitdiff
|
tree
2010-02-09
D
a
vid van der Spoel
Me
r
ge branch
'
m
aster' of
g
it@git
.
g
r
omac
s
.
org:g
r
oma
c
s
commit
|
commitdiff
|
tree
2010-02-09
David v
a
n der Spoel
Add
e
d an empty line
to
share/html/Makef
i
le
.
am to fool
.
.
.
commit
|
commitdiff
|
tree
2010-02-06
Dav
i
d van
d
er Spoel
Fixed h
t
mldi
r
stuff
.
commit
|
commitdiff
|
tree
2010-02-06
Davi
d
van der Spoel
Replaced two strcp
y
b
y
strnc
p
y in pdbio
.
c to prevent
.
.
.
commit
|
commitdiff
|
tree
2010-02-05
David van der Spoel
Co
n
f
i
gure now us
e
s
t
he --htmldir opt
i
on
.
commit
|
commitdiff
|
tree
2010-02-05
David van de
r
Spoel
Conf
i
gure
n
ow us
e
s the
-
-htmldir option
.
commit
|
commitdiff
|
tree
2010-02-05
David
v
an der
S
p
oel
Merge branc
h
'master
'
of g
i
t
.
g
r
omac
s
.
or
g
:
g
r
o
m
acs
commit
|
commitdiff
|
tree
2010-02-03
David van d
e
r
Spo
e
l
Removed FF
.
dat from share/top/Makefile
.
am
commit
|
commitdiff
|
tree
2010-02-01
David
van der Spoel
Me
r
ge branch 'maste
r
' of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-31
D
a
vid van der Spoel
M
erge
branch 'master' o
f
g
it@git
.
grom
a
cs
.
o
rg:gr
o
macs
commit
|
commitdiff
|
tree
2010-01-31
D
avid van der
S
poel
A
dded fil
e
t
ype
.
cub
f
o
r Ga
u
ss
i
a
n cube files
.
commit
|
commitdiff
|
tree
2010-01-28
David van der Spoel
Merge branch '
m
ast
e
r'
o
f git@gi
t
.
g
romacs
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2010-01-28
Da
v
id va
n
d
e
r Spoel
Added -ncons
t
r option to g_
e
nergy
in order
to get correct
.
.
.
commit
|
commitdiff
|
tree
2010-01-28
David
v
a
n de
r
S
poe
l
Renamed function in cal
l
to lo
w
_gmxlibfn
commit
|
commitdiff
|
tree
2010-01-28
David van der
S
p
oel
Ad
d
ed 1
.
commit
|
commitdiff
|
tree
2010-01-27
D
avid
van
d
er Spoel
Now I've adde
d
al
l
the M
a
kefile
.
am for the force fi
e
lds
.
commit
|
commitdiff
|
tree
2010-01-27
David
v
an
d
e
r S
p
oel
Fixe
d
Make
f
ile
.
am
i
n
shar
e
/
to
p
.
Will a
d
d the
Makefile
.
.
.
commit
|
commitdiff
|
tree
2010-01-26
David van
d
er Spoel
Merge branch '
m
aster' of g
i
t
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-26
Dav
i
d va
n
de
r
Spoel
cla
r
ified comm
e
nt abo
u
t water opt
i
mization
commit
|
commitdiff
|
tree
2010-01-23
David va
n
der Spoel
Added a quote
.
commit
|
commitdiff
|
tree
2010-01-22
David van der S
p
o
e
l
M
erge branc
h
'master' of git
@
git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-22
Davi
d
va
n
de
r
Spoe
l
Added missing i
n
itiation statements
i
n
atomprop foll
o
wing
.
.
.
commit
|
commitdiff
|
tree
2010-01-22
David van der
S
p
oel
Merge branch 'master'
of gi
t
@
g
it
.
gr
o
macs
.
o
r
g
:gro
m
acs
commit
|
commitdiff
|
tree
2010-01-22
D
avid van
d
er Spoe
l
Fixe
d
atomprop such that it (again
)
only reads the
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David van der Spoel
Fixed c
o
mment
for g_energ
y
-
h
as well
.
commit
|
commitdiff
|
tree
2010-01-21
David
v
an der
S
poel
F
i
xed erron
e
ous
imple
m
en
t
ation of
c
a
l
c
ulatio
n
of
Cp
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David v
a
n der Spoel
Made pr
o
grams l
e
ss verbose
a
bou
t
atomprops and about
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
Da
v
i
d
van der S
p
o
e
l
Fixed he
l
p out
p
ut in g_ene
r
gy such that
the fluctuation
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
D
a
vid v
a
n
der Spoel
Mer
g
e branch
'
m
a
s
ter' o
f
git@g
i
t
.
gromacs
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2010-01-21
D
avid
van de
r
Spoel
Ad
d
e
d
proper fluctuatio
n
output to g_energy
.
N
o
w we
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David
van der Spoel
Merge bran
c
h 'master' of git@git
.
groma
c
s
.
o
rg
:
gromacs
commit
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2010-01-19
Dav
i
d
va
n
der Spoel
Merge b
r
anch 'mas
t
er' of git
@
git
.
gromacs
.
o
r
g:gr
o
m
a
cs
commit
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commitdiff
|
tree
2010-01-11
David van der
Spo
e
l
D
el
e
t
ed old file
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