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Made printing in check_multi_init conditional, depending on whether the
2010-05-11
D
a
vid v
a
n d
e
r Spoel
Cl
e
ane
d
up in
t
o
p
d
i
r
e
cto
r
y
.
Moved a f
e
w old itp fi
l
es
.
.
.
commit
|
commitdiff
|
tree
2010-05-11
D
a
vid van der Spoel
M
o
ved phosp
h
ate fi
l
es
into gmx
.
f
f
direc
t
ory
.
commit
|
commitdiff
|
tree
2010-05-11
D
avi
d
van der
Spoel
Moved propanol
i
tp fil
e
top oplsaa
.
ff, removed
t
wo
.
.
.
commit
|
commitdiff
|
tree
2010-05-02
David van
der Sp
o
el
Merge branch 'master'
of git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-04-30
D
avid van d
e
r
S
poel
Added
o
n
e
commit
|
commitdiff
|
tree
2010-04-26
Davi
d
v
a
n de
r
Spoel
Made histogramming
s
lightl
y
more flexible
.
Used i
n
.
.
.
commit
|
commitdiff
|
tree
2010-04-12
David van der Spo
e
l
Merge branch 'm
a
s
t
er' of git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-04-12
Da
v
id
van der Spoe
l
Changed the
o
u
tput
o
f topo
l
ogy fil
e
s to i
n
c
l
ude the
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
Da
v
i
d
van der S
p
oe
l
Merge branch 'mas
t
er'
o
f
git@git
.
gromac
s
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2010-04-06
David van der Spoel
A
d
ded
sta
t
ement to s
e
t rt
p
to NULL
.
commit
|
commitdiff
|
tree
2010-04-06
David
van
der Spoel
Revert "Adde
d
argument rtpna
m
e
to
t
_atoms_
s
et_resinfo
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
Dav
i
d
van der Spoel
Added argument rtpname
t
o t_atoms_s
e
t
_
resi
n
f
o
t
o avoid
.
.
.
commit
|
commitdiff
|
tree
2010-04-04
Davi
d
van d
e
r Spoel
Added
o
ne
.
commit
|
commitdiff
|
tree
2010-04-04
David van de
r
S
po
e
l
Merge
b
ranch 'master'
of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-03-31
David van der Spoel
Added o
n
e
commit
|
commitdiff
|
tree
2010-03-12
David van der
Spoel
Merge bra
n
ch 'm
a
s
ter' of
git
.
gr
o
mac
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-03-12
David van d
e
r Spoel
Added flu
s
h after writing to debug file
commit
|
commitdiff
|
tree
2010-03-11
David v
a
n
d
er
S
po
e
l
Ade
d
function copy_t_atoms,
u
pdated
f
unction add_t_atoms
.
.
.
commit
|
commitdiff
|
tree
2010-03-10
Da
v
id van d
e
r Spoel
M
erge branch 'master' of
git@git
.
gromacs
.
org:
g
romacs
commit
|
commitdiff
|
tree
2010-03-10
Davi
d
van der
S
poe
l
Added routine add
_
t_ato
m
s to increase the length o
f
.
.
.
commit
|
commitdiff
|
tree
2010-02-15
David van der
Spo
e
l
Updated
commit
|
commitdiff
|
tree
2010-02-14
D
a
vid van der Spoel
A
dded fu
n
ction
to increase the a
r
ray sizes in a
t_at
o
m
s
.
.
.
commit
|
commitdiff
|
tree
2010-02-13
David van
der Spoel
Replaced
s
ome strcpy by
s
trnc
p
y to
avoid
o
verf
l
ow
s
.
commit
|
commitdiff
|
tree
2010-02-09
D
a
vi
d
v
a
n d
e
r
S
p
oel
Merge b
r
an
c
h 'mast
e
r' of git@g
i
t
.
gromacs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2010-02-09
David van de
r
Spo
e
l
Added an empty line
t
o sh
a
r
e/
h
tml/Makefile
.
am to
fool
.
.
.
commit
|
commitdiff
|
tree
2010-02-06
Dav
i
d van
d
er
Sp
o
el
Fixed
htmldir stuff
.
commit
|
commitdiff
|
tree
2010-02-06
David van der Spoel
Replaced
t
wo strc
p
y by strncpy in pdbio
.
c to prevent
.
.
.
commit
|
commitdiff
|
tree
2010-02-05
David va
n
de
r
Sp
o
el
Conf
i
gure now uses
t
he --htmldi
r
opt
i
o
n
.
commit
|
commitdiff
|
tree
2010-02-05
Dav
i
d van der Spoel
Con
f
igure now uses
t
he --htmldi
r
option
.
commit
|
commitdiff
|
tree
2010-02-05
D
avid van
d
er Spoel
Merg
e
branch 'master' of gi
t
.
gr
o
macs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-02-03
David
v
an der Spoel
Removed FF
.
dat from share/to
p
/Makefile
.
a
m
commit
|
commitdiff
|
tree
2010-02-01
Da
v
id van der S
p
oe
l
M
erge br
a
nch 'master' of
git
.
gromacs
.
org
:
gr
o
m
acs
commit
|
commitdiff
|
tree
2010-01-31
David v
a
n der Spoel
Merge b
r
anch
'
mas
t
e
r' of git@git
.
gromacs
.
org:
g
romacs
commit
|
commitdiff
|
tree
2010-01-31
Da
v
i
d
van der Spoel
A
dded file type
.
c
u
b for Gaussian cube file
s
.
commit
|
commitdiff
|
tree
2010-01-28
David van der Spoel
Merge branch
'
mast
e
r
'
of git@git
.
g
romacs
.
org
:
groma
c
s
commit
|
commitdiff
|
tree
2010-01-28
Davi
d
van der Spoel
Add
e
d -nconstr op
t
ion to g
_
energy in
order to get
c
o
r
rect
.
.
.
commit
|
commitdiff
|
tree
2010-01-28
David v
a
n der
S
poel
R
e
named
f
unction in call to lo
w
_g
m
xlib
f
n
commit
|
commitdiff
|
tree
2010-01-28
David v
a
n de
r
S
poel
Adde
d
1
.
commit
|
commitdiff
|
tree
2010-01-27
David
v
an der S
p
o
el
Now I'
v
e added all the
Makef
i
l
e
.
am
f
or the force
fields
.
commit
|
commitdiff
|
tree
2010-01-27
Dav
i
d van der Sp
o
el
Fixed
M
akef
i
le
.
am
i
n sha
r
e
/
t
op
.
Will add the Ma
k
efi
l
e
.
.
.
commit
|
commitdiff
|
tree
2010-01-26
David van der
Spoel
Merge branch
'mas
t
e
r
' o
f
git
.
gr
o
macs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2010-01-26
David van der Spoel
clarified comment
a
bout water opt
i
mization
commit
|
commitdiff
|
tree
2010-01-23
Davi
d
van der S
p
o
e
l
Ad
d
ed a quote
.
commit
|
commitdiff
|
tree
2010-01-22
D
a
vid
v
an der Spoel
M
e
rge branch 'mast
e
r' of gi
t
@git
.
gromacs
.
org:
g
romacs
commit
|
commitdiff
|
tree
2010-01-22
D
a
v
i
d
van de
r
Spoel
Add
e
d missi
n
g initiation statements in atomprop following
.
.
.
commit
|
commitdiff
|
tree
2010-01-22
David van der Spoel
Merge
b
ranch 'm
a
ster'
o
f
g
it
@
g
i
t
.
g
r
o
ma
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-22
David va
n
der
Sp
o
el
Fixed atom
p
rop
such th
a
t it (again) onl
y
r
eads t
h
e
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
D
avid
van der Spoel
F
ixed
comme
n
t
f
o
r
g_e
n
ergy -h as well
.
commit
|
commitdiff
|
tree
2010-01-21
David van de
r
Spoel
Fixed erro
n
eous imp
l
e
mentation of calculation of C
p
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
D
a
vid van d
e
r Spoel
Made programs l
e
s
s v
e
r
b
o
se abo
u
t
atomprops an
d
about
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David van de
r
Spoel
F
i
xed help
o
utput in
g
_e
n
e
rgy suc
h
that the fluctuation
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
D
av
i
d van der Spoel
Me
r
ge branch 'ma
s
ter' of git@git
.
gromacs
.
or
g
:
grom
a
c
s
commit
|
commitdiff
|
tree
2010-01-21
David van d
e
r
S
poel
Adde
d
proper fluctuation out
p
u
t to
g
_e
n
ergy
.
No
w
we
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
D
a
vi
d
va
n
d
e
r
Spoel
Mer
g
e branch 'master
'
o
f
g
it@gi
t
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-19
David van der Spo
e
l
Merge branc
h
'mast
e
r'
o
f
git@git
.
gr
o
m
a
cs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-01-11
David va
n
der
Spoe
l
D
elet
e
d old fil
e
commit
|
commitdiff
|
tree
2009-12-22
David va
n
d
e
r Sp
o
el
M
erge
branch 'master' of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-12-22
David
van der
S
poel
Added 1
commit
|
commitdiff
|
tree
2009-12-21
Da
v
id van der Spoel
Merge b
r
anch 'master' of git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-12-14
D
a
v
id van der Spoel
Merge branch 'master'
o
f g
i
t@
g
it
.
gr
o
macs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-12-14
David
v
an der
S
poe
l
Changed
a
tomn
u
mber for OS (opls_179, opls_180) to 8
.
.
.
commit
|
commitdiff
|
tree
2009-12-07
David van
d
e
r Spoe
l
Merge branch 'ma
s
t
er' of
git
.
g
r
om
a
cs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-12-07
Davi
d
van der Spoel
U
p
dat
e
d
commit
|
commitdiff
|
tree
2009-12-01
D
a
vid v
a
n d
e
r Spoe
l
M
e
rge branch 'mast
e
r
'
of g
i
t
@git
.
gromacs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2009-12-01
D
avid van der
S
poel
Added incl
u
d
e/vm
d
io
.
h to the inst
a
lla
b
le head
e
r
s
due
.
.
.
commit
|
commitdiff
|
tree
2009-12-01
David van der Spoel
Merge br
a
nch 'master' o
f
git@git
.
gromacs
.
org:gromac
s
commit
|
commitdiff
|
tree
2009-11-30
David van der
S
poel
Merge branch 'master
'
of gi
t
@git
.
grom
a
cs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-11-15
David van der Spoel
Merge branch
'
master' of git@
g
it
.
gromacs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2009-11-15
D
a
vid van der S
p
oe
l
A
d
d
e
d
check for ch
d
ir
return value
.
commit
|
commitdiff
|
tree
2009-11-10
David van der Spoel
Merge br
a
nch 'master' of git@git
.
gromacs
.
org:gromac
s
commit
|
commitdiff
|
tree
2009-11-10
David van der Spoel
Adde
d
2!!!
commit
|
commitdiff
|
tree
2009-10-25
David van der Spoel
Merge branch 'm
a
st
e
r' of git@git
.
gromacs
.
org:
g
roma
c
s
commit
|
commitdiff
|
tree
2009-10-16
David van der Spoel
Merg
e
branch 'mas
t
er' of gi
t
@
git
.
gromacs
.
org
:
gro
m
acs
commit
|
commitdiff
|
tree
2009-09-18
David van der Spoel
Added a lot of hel
p
text
commit
|
commitdiff
|
tree
2009-09-18
David van der Spoel
Removed
confusing
--disabl
e
-nice
commit
|
commitdiff
|
tree
2009-09-18
David van d
e
r
S
poel
Merge branch 'master' of git
.
g
r
omacs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2009-09-18
David van der
Spoel
Added func
t
ionality to chan
g
e direct
o
r
ies
and back
.
.
.
commit
|
commitdiff
|
tree
2009-09-18
David van
der Spoel
Fixed co
m
pila
t
ion issue
.
commit
|
commitdiff
|
tree
2009-09-17
David van de
r
Spoel
M
erg
e
bra
n
ch 'master' of git@git
.
grom
a
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2009-09-15
Dav
i
d van der Spoel
M
a
d
e
regular histogr
a
m for g_clustiz
e
to represent
.
.
.
commit
|
commitdiff
|
tree
2009-09-14
D
a
vid va
n
der Spoel
Merge
bran
c
h 'mast
e
r' of git
@
git
.
gromacs
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2009-09-14
David van der Spoel
Mer
g
e branch 'maste
r
'
of git
.
gromacs
.
o
rg:gr
o
macs
commit
|
commitdiff
|
tree
2009-09-14
D
a
vid van der Spoel
Made sta
t
i
stics work
w
it
h
only 1
d
ata point
commit
|
commitdiff
|
tree
2009-09-02
David van der Spoel
Merge branch 'mas
t
er' of git
@
git
.
gro
m
acs
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2009-09-02
D
avid van der
S
poel
Me
r
ge branch 'master' of git@git
.
g
roma
c
s
.
or
g
:
g
romacs
commit
|
commitdiff
|
tree
2009-08-31
David
v
an der S
p
oel
Merge
b
ranch 'master' of git@gi
t
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-08-27
David van der Spoel
Me
r
ge bran
c
h 'master' of git
.
gromacs
.
org:
g
romacs
commit
|
commitdiff
|
tree
2009-08-27
David van
der
Spoel
Made thread stuff o
p
tion
a
l
commit
|
commitdiff
|
tree
2009-08-27
David
v
an der Spoel
Merge bran
c
h 'master
'
of git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-08-27
David va
n
d
er Spoel
Added
f
atal error
commit
|
commitdiff
|
tree
2009-08-27
David van der Sp
o
el
Made ou
t
put
spacier
commit
|
commitdiff
|
tree
2009-08-27
Davi
d
van der Spoe
l
Added mi
s
s
i
ng f
i
lename
commit
|
commitdiff
|
tree
2009-08-26
David van der
S
p
oel
Made
compilable agai
n
commit
|
commitdiff
|
tree
2009-08-11
Dav
i
d v
a
n der Spoel
Merge branch 'master' of g
i
t@gi
t
.
gromac
s
.
org:gromacs
commit
|
commitdiff
|
tree
2009-08-11
David van der
S
p
o
el
F
ixed a couple of things r
e
lated to n
e
w residue
numbering
.
commit
|
commitdiff
|
tree
2009-08-04
David van der Spoe
l
Fixed i j bbug
.
commit
|
commitdiff
|
tree
2009-08-04
David van der Sp
o
el
Added extra output
commit
|
commitdiff
|
tree
2009-08-04
D
a
vid van der
S
poel
M
e
rge branch 'master'
of git@gi
t
.
gr
o
macs
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2009-08-04
Dav
i
d van der Spoel
Fix
e
d bug
s
commit
|
commitdiff
|
tree
2009-07-31
D
av
i
d
v
an der
S
p
o
el
Added comments
and citat
i
on
commit
|
commitdiff
|
tree
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