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Fixed make_edi.c
2010-06-14
David van de
r
Spoe
l
Fi
x
e
d
m
a
ke_edi
.
c
commit
|
commitdiff
|
tree
2010-06-14
David va
n
der Spoel
Mer
g
e b
r
anch 'm
a
ste
r
'
of git
.
gromac
s
.
org:gromac
s
commit
|
commitdiff
|
tree
2010-06-14
Davi
d
van der Spoel
Ad
d
ed more
f
i
x
es in
c
omment
t
exts, generousl
y
provid
e
d
.
.
.
commit
|
commitdiff
|
tree
2010-06-12
Davi
d
van
der Spoel
Fixe
d
a
lot of spelling errors in comm
e
n
t
s and documentation
.
.
.
commit
|
commitdiff
|
tree
2010-06-11
David v
a
n der Spoel
Merge branch 'master' of git
.
gr
o
m
a
cs
.
org:gromac
s
commit
|
commitdiff
|
tree
2010-06-11
David van d
e
r Spoel
F
i
xe
d
force field files fo
r
ATP in order to
c
le
a
r bug
commit
|
commitdiff
|
tree
2010-06-10
David
van
d
e
r
Spo
e
l
Merge bra
n
c
h
'
m
aster' of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-10
Da
v
id van der Spoel
Made lege
n
d more or l
e
s
s w
o
r
k
in g_chi
.
Don't k
n
ow
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David v
a
n
der Spo
e
l
Fixed SEGV in g_chi as
d
escribed in bug 430
.
commit
|
commitdiff
|
tree
2010-06-10
Da
v
id va
n
der Spoel
Added
option -nopbc
t
o g_rmsd
i
s
t in
order to fix
commit
|
commitdiff
|
tree
2010-06-10
Da
v
id van
der Spoel
Pedantic change
i
n
the check whether a filename is
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David
v
a
n
de
r
Spo
e
l
Renamed some pr
o
grams to follow the g_
doctrine: luck
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van der
Spoel
Cl
e
aned up and renamed file
s
i
n
ngmx direc
t
or
y
to better
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Sp
o
el
Re
n
a
m
e
d
some
f
iles
i
n a roundabout way
t
o adhere to
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
Davi
d
van der Spoel
Re
m
oved avera
g
e
.
c, that functionalit
y
is no
w
i
n
g_an
a
ly
z
e
.
commit
|
commitdiff
|
tree
2010-06-10
David van
der Spoel
Fixed strange
typo in
gmx_dih
.
c
commit
|
commitdiff
|
tree
2010-06-06
D
a
v
id va
n
d
er Spo
e
l
Mo
v
ed warning message in add_atomtyp
e
to be pri
n
ted
.
.
.
commit
|
commitdiff
|
tree
2010-06-03
Dav
i
d
van der
S
poel
Made x2top (very) slightly functional a
g
ain
.
Still
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
Davi
d
van d
e
r
S
p
oel
Changed error message
f
or settle
p
roblems, such that
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der
S
p
o
el
Ad
d
e
d
explicit angle in A
C
E
declarati
o
n
i
n gromacs
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
D
a
v
id v
a
n der Sp
o
el
Fixed t
y
p
e
in gmx_morph
.
c: efTRO -> efTRX which lead
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
D
avid
v
a
n
der Spoel
F
i
xed
b
ug
3
96
.
I
n
fact it was
already fixed partly
.
commit
|
commitdiff
|
tree
2010-06-02
David van de
r
Spoel
Fixed b
u
g 401 by imple
m
e
nting the pro
p
osed patch that
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David
van der Spoel
Fixed bug 381 by ad
d
i
n
g the num
b
e
r
o
f
th
e
f
irst atom
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van
d
er
S
poel
Fixed bug 349
.
The fil
e
mad
e
with the -vi
s
option ha
s
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
Dav
i
d van der Spoel
Merge branch
'master' of git
.
gromacs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-06-02
David
v
an der S
p
oel
Removed
opti
o
n CAN_DT from g_msd
,
since it
c
annot handle
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David va
n
der S
p
o
e
l
Incr
e
ase
d
buffer size
f
or r
e
a
di
n
g in a
w
hole file
a
t
.
.
.
commit
|
commitdiff
|
tree
2010-05-25
Da
v
id v
a
n
d
er S
p
o
e
l
M
erge branch 'm
a
st
e
r
' of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-25
David
v
an der Spo
e
l
Added on
e
more!
commit
|
commitdiff
|
tree
2010-05-24
Davi
d
van der Spoel
Re
m
o
v
ed C++ style com
m
e
n
ts in mdrun
.
commit
|
commitdiff
|
tree
2010-05-21
David
va
n
der Sp
o
el
Fixe
d
compilation warnin
g
s and r
e
moved s
p
urious C+
.
.
.
commit
|
commitdiff
|
tree
2010-05-21
Da
v
i
d van der Spo
e
l
Added 1
commit
|
commitdiff
|
tree
2010-05-20
David van der
S
p
oel
Made g_ana
l
yz
e
compile a
g
ain, but
ot
link yet
.
commit
|
commitdiff
|
tree
2010-05-19
D
avid v
a
n
de
r
Spoel
Merge b
r
a
n
ch '
m
a
s
ter'
of git
.
g
r
omacs
.
o
r
g:gr
o
macs
commit
|
commitdiff
|
tree
2010-05-19
David van der Spoel
Add
e
d check i
n
read
_
pdb for
e
xis
t
en
c
e of
t
_res
i
nfo
.
.
.
commit
|
commitdiff
|
tree
2010-05-18
D
a
vid
v
a
n
d
er
S
poel
Adde
d
a
cool quote, and removed
t
wo comma's i
n
open
m
p
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David
v
an
d
e
r Spoel
Merge bra
n
ch
'
master' of git
.
gromacs
.
org:grom
a
c
s
commit
|
commitdiff
|
tree
2010-05-16
Davi
d
v
a
n der Spoel
F
i
xed
sca
t
terin
g
func
t
io
n
code in g_rdf
.
A new file
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
D
avid van der Spoel
Added multi
r
egressi
o
n
analy
s
is to g_analyze
.
See in
f
o
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David v
a
n der Spoel
Fixed c
o
m
pilation issue in
geminate
.
c due to
non-defined
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
D
a
vid v
a
n de
r
Spoel
Merge branch 'master'
o
f git@git
.
g
romac
s
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2010-05-12
Davi
d
van der S
p
o
e
l
Merge branch 'master' of git
.
g
r
omacs
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2010-05-12
D
a
vid van der Spoel
D
elted
t
wo mo
r
e superfluous files
commit
|
commitdiff
|
tree
2010-05-11
David van
der Spoel
Clean
e
d up in top directory
.
M
o
v
ed a few old itp files
.
.
.
commit
|
commitdiff
|
tree
2010-05-11
D
avid van der Spoel
Mo
v
ed phos
p
hate files into gmx
.
ff
d
i
r
ectory
.
commit
|
commitdiff
|
tree
2010-05-11
David van der Spo
e
l
Moved prop
a
nol itp file top oplsa
a
.
f
f
, removed t
w
o
.
.
.
commit
|
commitdiff
|
tree
2010-05-02
David va
n
d
e
r
Spoel
Me
r
ge branch 'master' of
git@gi
t
.
gromacs
.
org:
g
roma
c
s
commit
|
commitdiff
|
tree
2010-04-30
Dav
i
d
van der Spoel
A
dded o
n
e
commit
|
commitdiff
|
tree
2010-04-26
David
va
n
d
er Spoel
Made
histog
r
a
m
ming sligh
t
ly mor
e
flexible
.
Used in
.
.
.
commit
|
commitdiff
|
tree
2010-04-12
David van der
Spoel
Merg
e
branch '
m
aster' of git@gi
t
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-04-12
David van der Spoel
Ch
a
nged the outp
u
t
of top
o
logy fi
l
es to inclu
d
e
th
e
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
Dav
i
d
van
d
er Spoel
M
erge branch
'm
a
ster' of git@git
.
gr
o
m
a
cs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-04-06
David van der Spoel
Added statement to set rtp
t
o
N
U
L
L
.
commit
|
commitdiff
|
tree
2010-04-06
Da
v
id van der Spoel
Revert "Ad
d
ed
a
rgument rtpname t
o
t
_atoms_set_resinfo
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
David van der Spoel
Adde
d
arg
u
men
t
rtpname to t_atoms_set_re
s
info to avoid
.
.
.
commit
|
commitdiff
|
tree
2010-04-04
David van der Spoel
Added one
.
commit
|
commitdiff
|
tree
2010-04-04
David
van der
S
poel
Merge branch 'master' o
f
git
.
gromac
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-03-31
Dav
i
d van der
Spoel
Added one
commit
|
commitdiff
|
tree
2010-03-12
D
a
vid van
d
er Spoel
Merge branc
h
'mast
e
r' of git
.
g
r
omacs
.
org
:
grom
a
cs
commit
|
commitdiff
|
tree
2010-03-12
David van der Spo
e
l
Added flush after writing to debu
g
file
commit
|
commitdiff
|
tree
2010-03-11
Da
v
i
d van de
r
S
poel
Aded functi
o
n
c
opy_t_atoms, upda
t
ed function add_t_atoms
.
.
.
commit
|
commitdiff
|
tree
2010-03-10
David van der Spoel
Merge branch 'maste
r
'
o
f git
@
git
.
g
r
omacs
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2010-03-10
D
avid
v
an der Spoel
Added routine add_t_atoms
t
o increase
the len
g
th of
.
.
.
commit
|
commitdiff
|
tree
2010-02-15
Davi
d
van de
r
Spoel
Updat
e
d
commit
|
commitdiff
|
tree
2010-02-14
David v
a
n der Spoel
Added fun
c
tion to increase the
a
rray sizes
i
n a t
_
a
toms
.
.
.
commit
|
commitdiff
|
tree
2010-02-13
David van d
e
r Spoel
Replac
e
d some strcpy
b
y
strncpy to avoid overfl
o
ws
.
commit
|
commitdiff
|
tree
2010-02-09
D
avid va
n
der Spoel
Mer
g
e branch 'mas
t
e
r
'
o
f git@git
.
gr
o
macs
.
org:groma
c
s
commit
|
commitdiff
|
tree
2010-02-09
David van de
r
S
poe
l
A
d
ded an em
p
ty lin
e
to share/h
t
ml/
M
a
kefile
.
am to fo
o
l
.
.
.
commit
|
commitdiff
|
tree
2010-02-06
David van der Spo
e
l
F
ixed htmldir stuff
.
commit
|
commitdiff
|
tree
2010-02-06
Da
v
i
d van der S
p
oel
Repla
c
e
d
two str
c
py b
y
strncpy in pdbio
.
c to pre
v
ent
.
.
.
commit
|
commitdiff
|
tree
2010-02-05
Dav
i
d van der
S
poel
Configure now u
s
es the --
h
t
m
ldir optio
n
.
commit
|
commitdiff
|
tree
2010-02-05
D
a
vid
va
n
der Spoel
Configure now
use
s
the -
-
htmldir option
.
commit
|
commitdiff
|
tree
2010-02-05
David van der Spo
e
l
Merge branch 'master'
o
f git
.
gromac
s
.
org:g
r
o
macs
commit
|
commitdiff
|
tree
2010-02-03
David van
der S
p
o
e
l
R
emoved FF
.
dat fro
m
share/top/
M
akefil
e
.
am
commit
|
commitdiff
|
tree
2010-02-01
D
a
vid v
a
n der
Sp
o
el
M
erge branch 'master' of
git
.
gromacs
.
o
rg:
g
r
o
mac
s
commit
|
commitdiff
|
tree
2010-01-31
David van der Sp
o
el
Merge
b
ran
c
h 'master' o
f
g
i
t@git
.
g
r
omacs
.
o
r
g
:
gro
m
acs
commit
|
commitdiff
|
tree
2010-01-31
Da
v
i
d
van der
S
p
oel
Added fi
l
e type
.
cub for Gaussian cu
b
e
f
iles
.
commit
|
commitdiff
|
tree
2010-01-28
David van der Spoel
M
erge branch 'm
a
st
e
r' of git@
g
it
.
gromacs
.
org:g
r
omac
s
commit
|
commitdiff
|
tree
2010-01-28
D
av
i
d van
d
er Spoel
Added -nc
o
nst
r
option to g_energy in
o
r
d
er
to ge
t
corr
e
ct
.
.
.
commit
|
commitdiff
|
tree
2010-01-28
David van der Spoel
Re
n
amed function
i
n call to low_gmxlibfn
commit
|
commitdiff
|
tree
2010-01-28
D
avid
van d
e
r Spoel
A
d
ded 1
.
commit
|
commitdiff
|
tree
2010-01-27
Dav
i
d van
d
er Spoel
Now I've added all
t
he
Makefile
.
am fo
r
the force fields
.
commit
|
commitdiff
|
tree
2010-01-27
Davi
d
van
der Spoel
Fi
x
e
d
M
akefile
.
am in
share/top
.
Wil
l
add th
e
Makefile
.
.
.
commit
|
commitdiff
|
tree
2010-01-26
David van der Sp
o
el
Merge br
a
nch 'master' of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-26
Da
v
id van der
Sp
o
el
clarified comment about
w
ater o
p
timization
commit
|
commitdiff
|
tree
2010-01-23
D
a
v
id van d
e
r S
p
o
el
Add
e
d a
q
uote
.
commit
|
commitdiff
|
tree
2010-01-22
D
av
i
d van der Spoel
Merge br
a
nch
'
master'
o
f git@
g
it
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-22
David van d
e
r Spoel
A
dded m
i
ssing init
i
ation state
m
ents in
a
to
m
prop fo
l
lowing
.
.
.
commit
|
commitdiff
|
tree
2010-01-22
David van der Spoel
Merge bran
c
h 'master' o
f
git@git
.
gro
m
a
c
s
.
org:
g
romacs
commit
|
commitdiff
|
tree
2010-01-22
D
avid
v
an der
Spoel
F
ixed atomprop such that i
t
(again)
only reads the
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David v
a
n
der Spoel
Fix
e
d commen
t
for
g_en
e
rgy -h as
w
ell
.
commit
|
commitdiff
|
tree
2010-01-21
David va
n
der Spoel
Fixed erron
e
ous i
m
plementation of ca
l
culation of Cp
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David van der Spo
e
l
Made programs less verbose abou
t
atompr
o
ps
a
nd
a
b
o
ut
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David van der Sp
o
e
l
Fixed help
o
utput in g_energ
y
such that the flu
c
tuation
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
D
a
v
id van de
r
Spoel
Merge branch 'master'
o
f
g
i
t@git
.
gromacs
.
org:gro
m
ac
s
commit
|
commitdiff
|
tree
2010-01-21
D
a
vid van der Spoel
Added
p
roper fluctuation
o
utput to g
_
energy
.
N
o
w
we
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
Dav
i
d van der Spoel
Merg
e
branch 'm
a
ste
r
' o
f
git@g
i
t
.
g
r
oma
c
s
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2010-01-19
Dav
i
d van de
r
Sp
o
el
Merge branch 'master
'
of gi
t
@git
.
gromacs
.
org:gromacs
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2010-01-11
Dav
i
d
v
an
d
er Spoel
Delete
d
old file
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