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Merge branch 'release-4-5-patches' of git@git.gromacs.org:gromacs into release-4...
2010-06-02
Davi
d
v
a
n der Spo
e
l
Added explicit angle in ACE d
e
claration in g
r
omacs
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
Da
v
id van d
e
r
Spoel
Fixed type in gmx_morp
h
.
c: efT
R
O ->
e
fTRX which lead
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van
d
e
r Spoel
Fixed bug
3
96
.
In fact it wa
s
a
lr
e
ady fixed partly
.
commit
|
commitdiff
|
tree
2010-06-02
David van
der
S
poe
l
Fixed bug 401 by implementing
t
h
e proposed patch tha
t
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
Davi
d
va
n
der Spoel
Fixed bu
g
381
by adding the
n
u
m
b
er of the first ato
m
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
Dav
i
d van
d
e
r Spoel
Fixed b
u
g 349
.
The file made with the -vis option ha
s
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David
v
an der Spoe
l
Mer
g
e b
r
anch 'master' of git
.
g
r
omac
s
.
org:g
r
om
a
cs
commit
|
commitdiff
|
tree
2010-06-02
David van der
Spoel
Removed optio
n
CAN_D
T
f
r
o
m
g
_
msd
,
since i
t
cannot handl
e
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David v
a
n der
S
poel
Increased buffer size for
reading in a wh
o
l
e file
a
t
.
.
.
commit
|
commitdiff
|
tree
2010-05-25
D
a
v
id
v
an de
r
Spoel
M
erge branch 'master'
o
f
git
.
gromacs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-05-25
Dav
i
d van der S
p
oel
Added one more!
commit
|
commitdiff
|
tree
2010-05-24
David van der Spoel
Remo
v
ed C++
sty
l
e commen
t
s in mdru
n
.
commit
|
commitdiff
|
tree
2010-05-21
D
a
v
id van der Spoel
Fixed compila
t
ion warnings and removed spurious C+
.
.
.
commit
|
commitdiff
|
tree
2010-05-21
Davi
d
van der Spoel
Add
e
d 1
commit
|
commitdiff
|
tree
2010-05-20
Davi
d
v
a
n der Spo
e
l
Made
g_analyze compile
a
gai
n
,
but ot l
i
nk yet
.
commit
|
commitdiff
|
tree
2010-05-19
David van
d
er Spoel
Me
r
ge b
r
anch 'ma
s
ter' of git
.
gro
m
a
cs
.
org
:
gro
m
acs
commit
|
commitdiff
|
tree
2010-05-19
Da
v
id van
der
S
poel
Added c
h
eck in
r
ead_pdb
f
o
r
e
x
istence
of t_resinfo
.
.
.
commit
|
commitdiff
|
tree
2010-05-18
Davi
d
van der Sp
o
el
Added a cool quote, and removed two comma's in openmp
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David va
n
de
r
Spoel
Merge branch 'm
a
st
e
r'
o
f git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-16
Dav
i
d van
der Spoe
l
Fixed scatter
i
ng f
u
nction code
i
n g_rdf
.
A
ne
w
file
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
Dav
i
d van
der
Spoel
A
dded multi regression ana
l
ysis
to g_a
n
alyze
.
See info
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
D
a
vid van der Spoel
Fixed compil
a
ti
o
n issue in gemi
n
ate
.
c
d
ue to non-defined
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David
van d
e
r Spo
e
l
M
er
g
e
branch 'ma
s
ter'
of g
i
t@git
.
gromacs
.
org:groma
c
s
commit
|
commitdiff
|
tree
2010-05-12
Da
v
id van d
e
r Spoel
Merg
e
branch 'master' of
g
i
t
.
gro
m
acs
.
o
r
g
:gromacs
commit
|
commitdiff
|
tree
2010-05-12
David
v
an der Spoel
Delted two mor
e
s
up
e
r
fluous files
commit
|
commitdiff
|
tree
2010-05-11
David van der
Spoel
Cle
a
ned up in
top direc
t
or
y
.
Moved a few old it
p
f
i
le
s
.
.
.
commit
|
commitdiff
|
tree
2010-05-11
David van der Sp
o
el
Moved ph
o
sphate files into
gmx
.
ff
d
ir
e
c
tory
.
commit
|
commitdiff
|
tree
2010-05-11
David van
d
e
r Sp
o
el
Moved prop
a
nol itp
f
ile top oplsaa
.
ff, r
e
moved two
.
.
.
commit
|
commitdiff
|
tree
2010-05-02
David van der Sp
o
e
l
Mer
g
e
b
ranch 'm
a
ster' of git@git
.
groma
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-04-30
David v
a
n der
Spoel
A
d
d
e
d
one
commit
|
commitdiff
|
tree
2010-04-26
David van der S
p
oe
l
M
ade histog
r
a
m
ming
s
lightly more flexible
.
Used in
.
.
.
commit
|
commitdiff
|
tree
2010-04-12
D
avid v
a
n der
Spoel
Merge branch 'master
'
of git@git
.
gromacs
.
org:gr
o
ma
c
s
commit
|
commitdiff
|
tree
2010-04-12
David van der Spoel
Change
d
the output of to
p
ology fil
e
s
to inc
l
ude the
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
David
v
a
n de
r
Spoel
Me
r
ge bra
n
ch 'master' of git@git
.
gro
m
acs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-04-06
Davi
d
v
a
n der Spoel
Added
s
t
atement to set r
t
p to N
U
LL
.
commit
|
commitdiff
|
tree
2010-04-06
D
a
vid
v
an der Spoel
Revert "Adde
d
argument rtp
n
ame to t_atoms_set_resinfo
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
David v
a
n der
S
poel
Added
argument
r
tpname to t_a
t
o
m
s_set_re
s
info
t
o
a
void
.
.
.
commit
|
commitdiff
|
tree
2010-04-04
David van der
S
poel
Adde
d
o
ne
.
commit
|
commitdiff
|
tree
2010-04-04
David v
a
n
d
er Spoel
Me
r
g
e branch 'master' of git
.
gromacs
.
org:
g
r
o
macs
commit
|
commitdiff
|
tree
2010-03-31
David van der Spoel
A
d
ded one
commit
|
commitdiff
|
tree
2010-03-12
D
avid van
d
er
S
p
oel
Merge branch '
m
a
s
ter
'
of git
.
gro
m
acs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-03-12
David
v
an de
r
Spo
e
l
Adde
d
flush
a
f
ter w
r
iting to debug file
commit
|
commitdiff
|
tree
2010-03-12
Davi
d
van der
Spoel
Fixed
c
o
mpilation glitch
e
s du
e
to
m
o
v
ing a
r
ound argumen
t
s
.
.
.
commit
|
commitdiff
|
tree
2010-03-11
David v
a
n der Spoel
New he
a
der fil
e
f
o
r order par
a
meter stu
f
f
.
commit
|
commitdiff
|
tree
2010-03-11
David van der Spoe
l
Adde
d
two
new
analysis tools
in the orderparam branch
.
.
.
commit
|
commitdiff
|
tree
2010-03-11
David van
der Sp
o
el
A
ded func
t
ion copy
_
t_atoms, updated
f
unctio
n
add_t_a
t
oms
.
.
.
commit
|
commitdiff
|
tree
2010-03-10
D
avid van der Spoel
Merge branch 'master'
o
f g
i
t@git
.
grom
a
cs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-03-10
David va
n
der Sp
o
el
Added routine add_t_atoms to
i
n
crease the lengt
h
of
.
.
.
commit
|
commitdiff
|
tree
2010-02-15
David van
der
Spoel
Updated
commit
|
commitdiff
|
tree
2010-02-14
David van der Spoel
Added
f
un
c
tion to increase
t
he array sizes in a t_atoms
.
.
.
commit
|
commitdiff
|
tree
2010-02-13
David van der Spoel
Replaced some strcpy b
y
strnc
p
y t
o
av
o
id overflows
.
commit
|
commitdiff
|
tree
2010-02-09
D
avid van
d
e
r Spoel
Merge branch 'master' of
g
i
t@git
.
gromacs
.
org:
g
romacs
commit
|
commitdiff
|
tree
2010-02-09
David va
n
der Spoel
Added an empty line to
s
hare/html
/
Makefile
.
am to foo
l
.
.
.
commit
|
commitdiff
|
tree
2010-02-06
Da
v
id van der Spoel
Fi
x
e
d
htm
l
dir st
u
f
f
.
commit
|
commitdiff
|
tree
2010-02-06
Da
v
i
d
v
an der Spoel
Replaced
t
wo strc
p
y b
y
strncpy
i
n p
d
bio
.
c to pre
v
ent
.
.
.
commit
|
commitdiff
|
tree
2010-02-05
D
av
i
d
van de
r
Spoel
Configure now uses
t
he --
h
tmldir
o
ption
.
commit
|
commitdiff
|
tree
2010-02-05
David van
d
er
Spoel
C
onfi
g
u
r
e now
u
ses the --ht
m
ldir option
.
commit
|
commitdiff
|
tree
2010-02-05
David
van der Spoe
l
Merge branch 'm
a
ste
r
' of git
.
gromacs
.
org
:
gromacs
commit
|
commitdiff
|
tree
2010-02-03
David van der
S
poel
Removed FF
.
dat
fr
o
m sh
a
re
/
top/Makefile
.
am
commit
|
commitdiff
|
tree
2010-02-01
D
a
vid van der Sp
o
el
Merge branch 'master' of git
.
gromacs
.
o
rg:
g
romacs
commit
|
commitdiff
|
tree
2010-01-31
D
avid van der Spo
e
l
Merge branc
h
'maste
r
' of git@git
.
g
romacs
.
org:
g
romac
s
commit
|
commitdiff
|
tree
2010-01-31
D
a
v
i
d
van der
S
poel
Added fil
e
type
.
cub fo
r
Gaus
s
ian
c
u
be files
.
commit
|
commitdiff
|
tree
2010-01-28
David va
n
der Spo
e
l
M
erge branch 'master' of git@git
.
gromacs
.
or
g
:gr
o
macs
commit
|
commitdiff
|
tree
2010-01-28
D
avid van
d
er Spo
e
l
Add
e
d -nconstr
o
ption t
o
g
_
e
n
e
rgy in or
d
er t
o
g
et correct
.
.
.
commit
|
commitdiff
|
tree
2010-01-28
Davi
d
van d
e
r Spoel
Rena
m
ed function
in call t
o
low_gm
x
li
b
fn
commit
|
commitdiff
|
tree
2010-01-28
David van der
Spoel
Ad
d
ed 1
.
commit
|
commitdiff
|
tree
2010-01-27
David
v
an
d
er Spoel
Now
I've ad
d
ed al
l
the Makefile
.
am
f
o
r
the for
c
e fields
.
commit
|
commitdiff
|
tree
2010-01-27
Dav
i
d
van
der S
p
oel
Fi
x
ed
Makefile
.
am
in share/top
.
Will add the Makefil
e
.
.
.
commit
|
commitdiff
|
tree
2010-01-26
D
avid van der
Spoel
Merge branch
'maste
r
'
o
f
git
.
gromacs
.
or
g
:
g
romacs
commit
|
commitdiff
|
tree
2010-01-26
Da
v
id va
n
der Sp
o
el
clarified
comment about water op
t
i
m
i
z
at
i
on
commit
|
commitdiff
|
tree
2010-01-23
David
v
an der Spoel
Added a quote
.
commit
|
commitdiff
|
tree
2010-01-22
David van
der Spoel
M
erge branch 'master'
o
f git@g
i
t
.
gromac
s
.
or
g
:gro
m
acs
commit
|
commitdiff
|
tree
2010-01-22
Dav
i
d
van d
e
r Spoel
Added missing ini
t
iatio
n
st
a
tements in atomprop fol
l
owing
.
.
.
commit
|
commitdiff
|
tree
2010-01-22
Da
v
id van der Spoel
Merge b
r
anch 'maste
r
'
o
f
git@gi
t
.
gromacs
.
org:groma
c
s
commit
|
commitdiff
|
tree
2010-01-22
David van der
S
p
oel
Fixe
d
atomprop such that
i
t (again) only
r
eads the
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
D
avid van der
Spo
e
l
Fixed comment for g_energ
y
-
h as well
.
commit
|
commitdiff
|
tree
2010-01-21
D
a
vid van der Spo
e
l
Fixed
e
r
r
o
n
e
ou
s
im
p
lemen
t
a
t
i
o
n
o
f calculation of Cp
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David
van der Sp
o
el
M
ad
e
programs less verbose ab
o
u
t atomprops and about
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David van der
S
poel
Fixed help outp
u
t in g_en
e
r
g
y suc
h
that the fluctu
a
tio
n
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
D
avi
d
van der
Spoel
Merge
branch 'master
'
o
f
git@gi
t
.
gromacs
.
o
rg:gr
o
macs
commit
|
commitdiff
|
tree
2010-01-21
David van der Spoel
Add
e
d
p
roper fluctuatio
n
output to g_ene
r
gy
.
N
o
w we
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
Davi
d
van der Sp
o
el
Me
r
ge
b
r
anch 'master
'
of git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-19
D
a
vi
d
v
a
n
der Spoel
Merge b
r
anch
'
maste
r
' of git@
g
it
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-11
David van der
Spo
e
l
Deleted old file
commit
|
commitdiff
|
tree
2009-12-22
Da
v
id van
d
er Spoel
Merge
branch 'mast
e
r'
o
f
g
i
t
.
grom
a
cs
.
org:gromac
s
commit
|
commitdiff
|
tree
2009-12-22
David van der S
p
oel
Added
1
commit
|
commitdiff
|
tree
2009-12-21
David van
d
er Spo
e
l
Merge branch 'master' of git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-12-14
D
a
vid van der Sp
o
el
Merge bran
c
h '
m
as
t
e
r
' of
g
i
t@git
.
gro
m
acs
.
org:
g
romacs
commit
|
commitdiff
|
tree
2009-12-14
David van der
Spoel
Cha
n
ged atomnumber f
o
r OS (opls_179,
o
pls_1
8
0) to 8
.
.
.
commit
|
commitdiff
|
tree
2009-12-07
David van der Spoel
Merge branc
h
'master' of git
.
g
r
omacs
.
org:gromac
s
commit
|
commitdiff
|
tree
2009-12-07
David va
n
d
e
r Spoel
Updated
commit
|
commitdiff
|
tree
2009-12-01
Da
v
id v
a
n der Spo
e
l
Merge b
r
anch 'master' of git@git
.
groma
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2009-12-01
David van der Spoel
Added
inc
l
ude/vmdi
o
.
h t
o
t
h
e in
s
tallable
h
e
ader
s
due
.
.
.
commit
|
commitdiff
|
tree
2009-12-01
David van der Spoel
Merge
branch 'mast
e
r' of git@
g
it
.
gromacs
.
org:
g
romacs
commit
|
commitdiff
|
tree
2009-11-30
Da
v
id
v
an der Spoel
M
e
rge
b
r
a
nc
h
'mas
t
er' of
g
it@git
.
groma
c
s
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2009-11-15
David van de
r
Spoel
Merge branch 'master' of git@g
i
t
.
gromac
s
.
org:gromacs
commit
|
commitdiff
|
tree
2009-11-15
David van der Spoel
Adde
d
check
f
or chdir return value
.
commit
|
commitdiff
|
tree
2009-11-10
D
avid van d
e
r Spoel
Merge branch
'
mast
e
r
' of git@git
.
g
r
o
m
acs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-11-10
David van der
Spoel
Added 2!
!
!
commit
|
commitdiff
|
tree
2009-10-25
David van der Spoel
Merge bra
n
ch 'ma
s
ter' of git@git
.
gromac
s
.
org:gromacs
commit
|
commitdiff
|
tree
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