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Removed option CAN_DT from g_msd, since it cannot handle this correctly.
2010-06-02
D
avid van de
r
Spoe
l
Removed option CAN_DT from g_msd, since it cannot
h
a
n
dle
.
.
.
commit
|
commitdiff
|
tree
2010-05-25
David van der Spoel
Merge branch 'master'
o
f
g
it
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-25
David va
n
der Spoel
A
dded one more!
commit
|
commitdiff
|
tree
2010-05-24
David van de
r
Spoel
Removed C+
+
style comments in
m
drun
.
commit
|
commitdiff
|
tree
2010-05-21
David
v
a
n
de
r
Spoel
Fixed compilati
o
n warnings
a
nd r
e
moved sp
u
r
i
ou
s
C+
.
.
.
commit
|
commitdiff
|
tree
2010-05-21
David van der
Spoel
Added 1
commit
|
commitdiff
|
tree
2010-05-20
David van der Spo
e
l
M
ade g_analyze co
m
pile again, but o
t
link yet
.
commit
|
commitdiff
|
tree
2010-05-19
David van der Spoel
Merge branch '
m
aster' of git
.
gro
m
acs
.
org:groma
c
s
commit
|
commitdiff
|
tree
2010-05-19
David van der Sp
o
el
Added check
in read_pdb
f
o
r
exi
s
tence of t_resinfo
.
.
.
commit
|
commitdiff
|
tree
2010-05-18
David van
d
er
S
poe
l
Added a coo
l
quot
e
, and r
e
moved two co
m
ma's
in
o
penmp
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David van d
e
r Spoel
Merge branch 'master'
o
f git
.
g
romacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-16
D
avid v
a
n der Spoel
Fixed scatterin
g
function code
i
n
g
_
rdf
.
A new file
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
D
a
vid van der
Spo
e
l
Added multi regres
s
i
o
n a
n
aly
s
is to g
_
analy
z
e
.
See
info
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
Davi
d
van
der Spoel
Fixed compi
l
ation is
s
ue in geminate
.
c due to
non
-
de
f
ined
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
D
a
v
i
d va
n
der Spoel
Merge branch 'master' of gi
t
@git
.
gro
m
a
cs
.
org:
g
romacs
commit
|
commitdiff
|
tree
2010-05-12
David
van
der Spoel
Merge branch
'master' of g
i
t
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-12
David va
n
d
er Spoel
D
e
l
t
ed two mor
e
superfluous files
commit
|
commitdiff
|
tree
2010-05-11
Davi
d
v
an der Spoel
Cl
e
aned
up in
t
op di
r
ectory
.
M
o
v
ed a fe
w
ol
d
i
t
p
f
iles
.
.
.
commit
|
commitdiff
|
tree
2010-05-11
Da
v
id van
d
e
r
Spoel
Moved p
h
osphate
f
il
e
s in
t
o gmx
.
ff directory
.
commit
|
commitdiff
|
tree
2010-05-11
Dav
i
d
van de
r
Spoel
Moved prop
a
nol itp
f
ile top opls
a
a
.
ff, removed tw
o
.
.
.
commit
|
commitdiff
|
tree
2010-05-02
David van der S
p
oel
Merge br
a
nch
'
master
'
of git@git
.
g
r
o
m
acs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-04-30
David van der Spo
e
l
Added one
commit
|
commitdiff
|
tree
2010-04-26
David van der Spoel
Made hist
o
gramming sligh
t
ly more
f
lexibl
e
.
Used in
.
.
.
commit
|
commitdiff
|
tree
2010-04-12
D
a
vid van
der
Spoel
M
e
rge branch 'master' of git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-04-12
D
a
v
id van der Spoel
C
hanged t
h
e
o
u
t
put of topology
files
to include the
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
David v
a
n der Spoel
Mer
g
e branc
h
'mast
e
r' of gi
t
@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-04-06
David v
a
n der Spoe
l
Add
e
d statement
to set r
t
p
to NULL
.
commit
|
commitdiff
|
tree
2010-04-06
David va
n
der
S
poel
R
e
v
ert "Added
argument rt
p
nam
e
to t_atoms_set_resinfo
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
David van der S
p
oel
Add
e
d argument rtpname to t
_
atoms_s
e
t_resinfo to
avoid
.
.
.
commit
|
commitdiff
|
tree
2010-04-04
David van
der Spoe
l
Added one
.
commit
|
commitdiff
|
tree
2010-04-04
David
v
an der Sp
o
el
Merge bra
n
ch
'ma
s
ter' of gi
t
.
g
r
omacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-03-31
David van der Spoel
A
d
ded one
commit
|
commitdiff
|
tree
2010-03-12
David va
n
der Spoel
Merg
e
branch 'master' of git
.
gromacs
.
org:
g
rom
a
cs
commit
|
commitdiff
|
tree
2010-03-12
Davi
d
van der Spoe
l
Add
e
d
flush
a
f
ter w
r
iti
n
g
t
o debug
f
ile
commit
|
commitdiff
|
tree
2010-03-11
David
van
d
er Spoel
A
d
ed fu
n
ction copy_t_atoms, updat
e
d
fu
n
ction add_t_at
o
ms
.
.
.
commit
|
commitdiff
|
tree
2010-03-10
Dav
i
d van der Spoel
Merge
bran
c
h '
m
aster'
of git@gi
t
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-03-10
Davi
d
van der Spoel
Added ro
u
tin
e
ad
d
_t_at
o
ms to inc
r
e
a
se the
l
e
ngth of
.
.
.
commit
|
commitdiff
|
tree
2010-02-15
David van
d
er Spoel
Updated
commit
|
commitdiff
|
tree
2010-02-14
Dav
i
d van
d
e
r
Spoel
Added function to increa
s
e the
arra
y
sizes
i
n
a t_atoms
.
.
.
commit
|
commitdiff
|
tree
2010-02-13
David van der Spoel
Replaced some strcpy
b
y
s
tr
n
cpy
to avoid
o
ve
r
f
lows
.
commit
|
commitdiff
|
tree
2010-02-09
Davi
d
v
a
n der Sp
o
el
Merge
b
ra
n
ch 'maste
r
' of git@gi
t
.
gromacs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2010-02-09
David van der Spo
e
l
A
d
ded an e
m
pty line
to
s
hare/htm
l
/Makefi
l
e
.
am to fool
.
.
.
commit
|
commitdiff
|
tree
2010-02-06
David van der Spoel
Fixe
d
htmldir stuff
.
commit
|
commitdiff
|
tree
2010-02-06
David van de
r
Spoe
l
Replaced two
strcpy by s
t
rncpy in
p
db
i
o
.
c
to
p
reven
t
.
.
.
commit
|
commitdiff
|
tree
2010-02-05
D
a
v
id van der Spo
e
l
Confi
g
ure now uses the --htmldir
opt
i
on
.
commit
|
commitdiff
|
tree
2010-02-05
D
avid
v
an der
Spoel
Confi
g
ure now uses the --htmldir option
.
commit
|
commitdiff
|
tree
2010-02-05
David v
a
n der Spoel
Merge branc
h
'ma
s
t
e
r
' of g
i
t
.
gr
o
mac
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-02-03
David v
a
n d
e
r
S
p
o
e
l
Remo
v
ed FF
.
dat f
r
om share/
t
op/
M
akef
i
le
.
am
commit
|
commitdiff
|
tree
2010-02-01
Davi
d
va
n
der Spoel
Merge
bra
n
ch 'master' of git
.
gromacs
.
org:gromac
s
commit
|
commitdiff
|
tree
2010-01-31
David van der Spoel
Merge branc
h
'master' of
g
i
t@gi
t
.
gro
m
a
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-31
David
van der Spoel
A
d
d
e
d file type
.
cub for Gaussian cube files
.
commit
|
commitdiff
|
tree
2010-01-28
D
avid van der
Spoel
M
erge branch 'master' of git@git
.
g
r
omacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-28
D
a
v
id
van
der Spo
e
l
Ad
d
ed -n
c
onstr optio
n
to g_ener
g
y
i
n order
to get corr
e
c
t
.
.
.
commit
|
commitdiff
|
tree
2010-01-28
Da
v
id van
der Spoel
Renamed fun
c
tion in call to low
_
g
mx
l
ibfn
commit
|
commitdiff
|
tree
2010-01-28
David
van de
r
Spoel
Add
e
d 1
.
commit
|
commitdiff
|
tree
2010-01-27
Da
v
id van der Spoel
Now I've
a
d
d
ed all th
e
Ma
k
efile
.
am for
t
he force fields
.
commit
|
commitdiff
|
tree
2010-01-27
David van der Sp
o
e
l
Fixed M
a
kefile
.
a
m in share/t
o
p
.
Will ad
d
t
h
e
Make
f
i
le
.
.
.
commit
|
commitdiff
|
tree
2010-01-26
David van der Spoel
Merge branch 'master' of
git
.
gromacs
.
org:
g
ro
m
acs
commit
|
commitdiff
|
tree
2010-01-26
David van der S
p
oel
clarifi
e
d comment about water
optimization
commit
|
commitdiff
|
tree
2010-01-23
D
a
vid va
n
der Spoel
Adde
d
a quo
t
e
.
commit
|
commitdiff
|
tree
2010-01-22
David v
a
n der Spoel
Merge branch
'
m
a
ster' of
g
it@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-22
David van der Spoel
A
d
d
ed missing initiation stat
e
ments
in atompr
o
p foll
o
wing
.
.
.
commit
|
commitdiff
|
tree
2010-01-22
David van der Spoel
Mer
g
e
b
ranch 'master
'
of git@git
.
grom
a
cs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2010-01-22
David van
d
er Spo
e
l
Fixed atomprop such
th
a
t it (a
g
ain) only reads the
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David van der
S
poel
Fixed
c
omment for g_energy -h as w
e
l
l
.
commit
|
commitdiff
|
tree
2010-01-21
Da
v
i
d van de
r
Spoel
Fixed erroneous impl
e
mentation of
c
alculation of Cp
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David
v
an der Spoel
Mad
e
prog
r
am
s
less verbos
e
a
bout atomprops and
ab
o
ut
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
Da
v
id van de
r
Spoel
Fixed help
o
utput
i
n g
_
ener
g
y
such
t
hat the fl
u
ctuation
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
Davi
d
van der S
p
o
el
Merge b
r
anc
h
'master'
o
f
git@git
.
gro
m
acs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-21
David van der Spoel
Added
p
roper
f
luctuation output to g_energy
.
Now we
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
Da
v
id van der Spoel
Me
r
ge branch '
m
as
t
er' of git@git
.
gromac
s
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-01-19
David van der Spoel
Merge bra
n
c
h
'master' of gi
t
@git
.
gr
o
m
acs
.
org
:
grom
a
cs
commit
|
commitdiff
|
tree
2010-01-11
Dav
i
d
v
an der Sp
o
el
D
e
leted old file
commit
|
commitdiff
|
tree
2009-12-22
David van der Spoel
Merge
b
r
anch
'
m
a
s
ter'
o
f
g
it
.
grom
a
cs
.
org:g
r
o
macs
commit
|
commitdiff
|
tree
2009-12-22
Da
v
id
van der Spoel
Added
1
commit
|
commitdiff
|
tree
2009-12-21
David
v
an der Spoel
Merge b
r
anch 'master' of
git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-12-14
Davi
d
van
d
er S
p
oel
M
erge
b
r
a
n
ch
'
master' of git@git
.
gromacs
.
org:gromac
s
commit
|
commitdiff
|
tree
2009-12-14
David van der Spoe
l
C
hanged ato
m
number for OS (opl
s
_
1
79
,
o
pls
_
180) t
o
8
.
.
.
commit
|
commitdiff
|
tree
2009-12-07
Davi
d
van der Spoel
Mer
g
e branch 'mas
t
er'
of git
.
g
romacs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2009-12-07
David van der Spoel
Updated
commit
|
commitdiff
|
tree
2009-12-01
David va
n
der
S
poel
Me
r
ge branch 'mas
t
er' of
g
i
t@git
.
gr
o
macs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2009-12-01
David van
der Spoel
Added
i
nclude/v
m
dio
.
h to the installable headers due
.
.
.
commit
|
commitdiff
|
tree
2009-12-01
David van
d
e
r Spoel
Merge bran
c
h 'master' o
f
g
i
t@git
.
gromacs
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2009-11-30
D
avid van der Spoel
Merge bra
n
ch '
m
aster' of git@git
.
gromac
s
.
or
g
:groma
c
s
commit
|
commitdiff
|
tree
2009-11-15
David
van der Sp
o
el
Merge b
r
anch 'master'
of git@gi
t
.
grom
a
cs
.
or
g
:
g
romacs
commit
|
commitdiff
|
tree
2009-11-15
David van der Spoel
Added
check for chdir ret
u
rn val
u
e
.
commit
|
commitdiff
|
tree
2009-11-10
David van der
Spoel
Merge bra
n
ch 'master' of
git
@
git
.
gromacs
.
org:gro
m
a
c
s
commit
|
commitdiff
|
tree
2009-11-10
D
a
v
i
d v
a
n de
r
S
p
o
el
Added 2!!!
commit
|
commitdiff
|
tree
2009-10-25
David van
d
er Spoel
Merge
branch '
m
aster' of git
@
git
.
gr
o
macs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-10-16
D
av
i
d va
n
der Spo
e
l
Merge branch 'master' of g
i
t@gi
t
.
gromacs
.
org:grom
a
c
s
commit
|
commitdiff
|
tree
2009-09-18
David van der Spo
e
l
Ad
d
ed
a
lot of
h
elp text
commit
|
commitdiff
|
tree
2009-09-18
Davi
d
van der
S
p
o
el
Removed confusing --disable-ni
c
e
commit
|
commitdiff
|
tree
2009-09-18
D
a
vid van der Spoel
M
e
r
ge branch
'ma
s
te
r
' of git
.
gromac
s
.
org:gromacs
commit
|
commitdiff
|
tree
2009-09-18
D
avid van de
r
Spoel
Added
f
unc
t
i
onality to c
h
ange directories and
ba
c
k
.
.
.
commit
|
commitdiff
|
tree
2009-09-18
Da
v
id van der S
p
oel
Fixed compi
l
ation issue
.
commit
|
commitdiff
|
tree
2009-09-17
David van der
S
poel
Me
r
ge branch 'master'
o
f git@git
.
groma
c
s
.
o
r
g
:groma
c
s
commit
|
commitdiff
|
tree
2009-09-15
D
avid
v
an der Spoel
Made reg
u
lar histogram for g_clustiz
e
to r
e
p
r
esent
.
.
.
commit
|
commitdiff
|
tree
2009-09-14
David van der Spoel
Merge b
r
anch
'
ma
s
t
er'
of g
i
t@git
.
gromacs
.
org:g
r
o
m
acs
commit
|
commitdiff
|
tree
2009-09-14
Dav
i
d v
a
n der Spoel
Me
r
ge branch 'mas
t
e
r
'
of
g
it
.
g
r
o
m
acs
.
org:
g
ro
m
acs
commit
|
commitdiff
|
tree
2009-09-14
Dav
i
d van
d
er Spoel
M
a
de statistics wor
k
wit
h
only 1 data
po
i
nt
commit
|
commitdiff
|
tree
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