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Removed superfluous file.
2011-04-04
David
van der S
p
oel
Re
m
ov
e
d
su
p
e
rfluous fi
l
e
.
commit
|
commitdiff
|
tree
2011-04-04
D
a
vid
v
an
d
er Spoe
l
Made new p
r
ograms com
p
ile
with
g
cc -
p
edan
t
ic
.
commit
|
commitdiff
|
tree
2011-04-04
David van de
r
S
p
oel
Added 1
a
nal
y
sis
t
o
o
l
manua
l
.
commit
|
commitdiff
|
tree
2011-04-04
Davi
d
van der Spoel
Merg
e
branch 'rele
a
se-4-
5
-patches'
in
t
o orderparm
commit
|
commitdiff
|
tree
2011-04-04
David
van d
e
r Sp
o
el
La
t
e
s
t fixes from B
j
orn
S
te
e
n Saethre
commit
|
commitdiff
|
tree
2011-03-24
D
a
vid
v
an der S
p
oel
Added B
j
orn's code, i
m
p
l
emented r
u
nning average fi
l
tering
.
commit
|
commitdiff
|
tree
2011-03-05
David van
d
er Spoel
Merge
b
ranch 'relea
s
e-
4
-5-pa
t
ch
e
s' of git@git
.
gro
m
acs
.
.
.
commit
|
commitdiff
|
tree
2011-03-05
Da
v
id van der Spoel
Fixed SEGV in enec
o
nv when
using the -e fla
g
.
commit
|
commitdiff
|
tree
2011-01-30
D
avid v
a
n
d
er
S
poel
Fixed
more PBC and indexing stu
f
f
.
commit
|
commitdiff
|
tree
2011-01-30
David v
a
n
der Spoel
Fixe
d
typo
.
commit
|
commitdiff
|
tree
2011-01-30
Dav
i
d van der Spoel
Mer
g
e br
a
nch 'r
e
lease
-
4-5-p
a
tches' into order
p
arm
commit
|
commitdiff
|
tree
2011-01-29
Davi
d
van der Spo
e
l
M
erg
e
br
a
nch
'releas
e
-
4
-
5
-patches'
o
f
git
@
g
it
.
grom
a
cs
.
.
.
commit
|
commitdiff
|
tree
2011-01-29
David van de
r
Spoel
Added c
o
de in g_nmeig to c
o
mpu
t
e th
e
quan
t
um correcti
o
n
s
.
.
.
commit
|
commitdiff
|
tree
2011-01-26
D
a
vid van der Spoe
l
Merge bran
c
h
'
r
e
lease-4-5-pa
t
ches' of
g
it@git
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2010-12-26
D
a
vid
v
a
n der Spoe
l
Merge br
a
nch 'relea
s
e-4-5-pat
c
hes
'
o
f
git@gi
t
.
groma
c
s
.
.
.
commit
|
commitdiff
|
tree
2010-12-25
David van d
e
r
S
p
oel
Added
w
a
rni
n
g in
g
_dip
o
l
e
s
commit
|
commitdiff
|
tree
2010-12-09
David van
d
er Spoel
Ad
d
e
d fatal error f
o
r
w
he
n
p
e
ople use ene
r
gy files
.
.
.
commit
|
commitdiff
|
tree
2010-11-26
David v
a
n der Spoel
Fixed
S
E
G
V
b
u
g
in g_sham
.
commit
|
commitdiff
|
tree
2010-11-02
David van der Spoel
Fixed bu
g
608 by t
h
row
i
ng a fa
t
al error in grompp
.
commit
|
commitdiff
|
tree
2010-10-07
Davi
d
van der Spoel
Fixed c
o
m
pila
t
ion issu
e
s with C99 compatibility
.
commit
|
commitdiff
|
tree
2010-10-07
D
a
v
i
d van der Spoel
Fi
x
es
a
nd
small
a
dditi
o
n
s to g_wha
m
, d
u
e to Jochen
.
.
.
commit
|
commitdiff
|
tree
2010-09-25
Davi
d
v
an der Spoel
A
d
de
d
software-related q
u
ote
commit
|
commitdiff
|
tree
2010-09-20
David
van der S
p
oel
Merge branch 'release-4-5-patches' of git
@
git
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
David va
n
de
r
Spoel
Fixed b
u
g http://b
u
gzilla
.
grom
a
cs
.
org/show_bug
.
cg
i
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
David van
der
S
p
oel
F
ixed bug 4
6
7 realting to pdb2gmx out
p
ut of the
wat
e
r
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
David van der Spoel
A
dd
e
d
c
itati
o
n
fo
r
scattering factors
.
Used in
g_rdf
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
D
a
vi
d
v
a
n der Spoel
Added
more atoms to the s
c
attering factor
da
t
a file
.
commit
|
commitdiff
|
tree
2010-07-12
David van d
e
r S
p
oel
Merge branch 'master' of git@git
.
gro
m
acs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-07-12
D
a
vid van der Spoe
l
Adde
d
initialization of
pbc
struct in g
e
n
born
.
c
.
commit
|
commitdiff
|
tree
2010-07-09
David van der Sp
o
el
Added initializa
t
ion of pbc stru
c
ture
b
efore c
a
lc_gb_fo
r
c
es
.
.
.
commit
|
commitdiff
|
tree
2010-07-07
David va
n
d
er
Spoel
Fixed miserabl
e
b
u
g
in commr
e
c
.
h
w
h
e
re an
i
nt array
.
.
.
commit
|
commitdiff
|
tree
2010-07-06
David van der Spoel
Fixed bug in gmx
_
sum
f
_comm wher
e
a double array was
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
D
a
v
id van de
r
S
p
oel
Incr
e
a
sed buffer siz
e
for reading in a whole file
at
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David
v
an der
Spo
e
l
Added multi regression anal
y
sis
to g_analy
z
e
.
See info
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
Da
v
i
d van der Spoel
Fixed compi
l
ation issu
e
in geminate
.
c
d
ue to non-defi
n
ed
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David
v
an der S
p
oe
l
Merge branch
'
ma
s
ter' of git@git
.
gro
m
acs
.
org:gromac
s
commit
|
commitdiff
|
tree
2010-05-02
David
v
an der Spo
e
l
Merge bran
c
h 'master' of
git@git
.
gromacs
.
org
:
groma
c
s
commit
|
commitdiff
|
tree
2010-04-12
David van der Spo
e
l
Merge branch 'master' of git@g
i
t
.
gromacs
.
or
g
:
gro
m
acs
commit
|
commitdiff
|
tree
2010-04-12
D
a
vid
van der S
p
oel
Chan
g
ed the
o
u
t
put
o
f
t
opol
o
gy files to in
c
lude
the
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
D
a
v
id van d
e
r Sp
o
el
Merge
b
r
a
nch '
m
aster'
of git@gi
t
.
gr
o
macs
.
org
:
gromacs
commit
|
commitdiff
|
tree
2010-04-06
David
van der Spoel
Added
statem
e
nt to set rtp to NULL
.
commit
|
commitdiff
|
tree
2010-04-06
D
avid van der Spoel
R
e
vert "Added argu
m
ent
r
tpname
to t_ato
m
s_set_resinfo
.
.
.
commit
|
commitdiff
|
tree
2010-03-10
D
avid va
n
d
er Spoel
M
e
rge branch 'm
a
ster' of git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-03-10
David
v
an der Spoel
Ad
d
ed rout
i
ne add_t_atoms to incr
e
ase
the le
n
gth
o
f
.
.
.
commit
|
commitdiff
|
tree
2010-02-15
David v
a
n der Spoel
Updated
commit
|
commitdiff
|
tree
2010-02-09
David van der Spo
e
l
Merge branch
'
mast
e
r'
o
f
g
it@git
.
g
r
omac
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-02-09
D
a
v
id van der Spoel
Added an empty line to share/html/
M
akef
i
le
.
am t
o
fool
.
.
.
commit
|
commitdiff
|
tree
2010-02-06
D
avid
v
a
n
d
er Spoe
l
Fixe
d
htmldir stuff
.
commit
|
commitdiff
|
tree
2010-02-03
Davi
d
van
der Spo
e
l
Remo
v
ed FF
.
dat from share/top/Makefile
.
am
commit
|
commitdiff
|
tree
2010-01-31
David van de
r
S
p
oel
Merge
branc
h
'
ma
s
ter' of g
i
t@git
.
gromac
s
.
org:gromac
s
commit
|
commitdiff
|
tree
2010-01-31
Davi
d
van der Spoel
Ad
d
e
d fi
l
e type
.
cub for Ga
u
ssian cub
e
fil
e
s
.
commit
|
commitdiff
|
tree
2010-01-28
David
va
n
d
er Spoel
Merg
e
b
r
an
c
h
'master' of g
i
t@g
i
t
.
grom
a
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-28
D
a
vid van der
Spoel
A
d
ded -nconstr option to g_energy in orde
r
to g
e
t
co
r
rect
.
.
.
commit
|
commitdiff
|
tree
2010-01-28
David v
a
n d
e
r Spoel
Rename
d
fun
c
tion in call to low
_
gmxlib
f
n
commit
|
commitdiff
|
tree
2010-01-23
David
v
an de
r
Sp
o
el
Added a quot
e
.
commit
|
commitdiff
|
tree
2010-01-22
David van der Spoel
Merge branch 'master
'
o
f
g
i
t@git
.
g
romacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-22
D
avid v
a
n der Spoel
Added missing in
i
tiation statements in atomprop following
.
.
.
commit
|
commitdiff
|
tree
2010-01-22
D
a
vid van der Spoe
l
Merge branch 'master' of git@git
.
gromacs
.
org:
g
romacs
commit
|
commitdiff
|
tree
2010-01-22
Davi
d
van d
e
r Spo
e
l
F
ixed
a
tom
p
rop s
u
ch th
a
t
it (again)
only reads the
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David van
d
er
Spoel
Fixed comment for
g
_e
n
ergy -
h
a
s
w
e
ll
.
commit
|
commitdiff
|
tree
2010-01-21
David van der
S
poel
Fixe
d
e
rroneous
i
mplementation of calculation of Cp
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David van der Sp
o
el
Made programs
l
ess
v
e
rbose about
at
o
m
p
rops and
ab
o
ut
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David van der
Spoel
Fixed hel
p
output
i
n g_energy such that the fluctuation
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David van der
S
poel
Merge branch 'mast
e
r' of git@git
.
gromac
s
.
org
:
gromacs
commit
|
commitdiff
|
tree
2010-01-21
David v
a
n
der Spoel
Ad
d
e
d
pro
p
er fluct
u
ation
o
utput
t
o
g
_
e
ne
r
gy
.
N
ow
w
e
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David
v
an der
Spoel
M
er
g
e branc
h
'ma
s
ter'
o
f git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-19
Da
v
id v
a
n
der
S
poel
Me
r
ge
b
ran
c
h '
m
a
s
ter' of git@
g
it
.
gr
o
macs
.
org:groma
c
s
commit
|
commitdiff
|
tree
2009-12-21
D
a
vid van der Spoel
M
e
rg
e
branch
'
ma
s
ter' of
g
it@git
.
grom
a
cs
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2009-12-14
D
avid van der
S
p
o
el
Merg
e
b
r
anch
'mast
e
r' of gi
t
@git
.
gromacs
.
org
:
g
romacs
commit
|
commitdiff
|
tree
2009-12-01
Da
v
id van der Spoel
Merge
b
ranc
h
'm
a
ster'
o
f
git@
g
it
.
gromacs
.
o
r
g
:
g
romacs
commit
|
commitdiff
|
tree
2009-12-01
D
a
vid van
d
er
Spoel
Merge
b
ranch 'master'
o
f git@g
i
t
.
gromacs
.
org:
g
romacs
commit
|
commitdiff
|
tree
2009-11-30
David
van der Spoel
M
e
rge branch
'
master' of git@git
.
gromacs
.
org:
g
rom
a
cs
commit
|
commitdiff
|
tree
2009-11-15
David va
n
d
er Spoel
Merge branch
'm
a
ster' of git
@
git
.
gromacs
.
org:
g
romacs
commit
|
commitdiff
|
tree
2009-11-10
Dav
i
d van der S
p
oel
M
e
rge branc
h
'
m
ast
e
r' of
git@git
.
gr
o
macs
.
org:g
r
o
m
acs
commit
|
commitdiff
|
tree
2009-10-25
David van der Spoel
Merge b
r
a
nch 'master
'
of git@git
.
gromacs
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2009-10-16
D
avid van der Spoel
Me
r
ge branch '
m
aster' of git@gi
t
.
g
ro
m
acs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-09-17
David van der Spoel
Merge branch 'master' of git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-09-14
David van d
e
r
Spoel
Mer
g
e branc
h
'master' of
g
it
@
git
.
g
r
oma
c
s
.
o
r
g:groma
c
s
commit
|
commitdiff
|
tree
2009-09-02
David van der Spoel
M
e
rge branch 'master' of git@git
.
gro
m
acs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-09-02
Dav
i
d van der Spoel
Merge branc
h
'master'
o
f git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-08-31
David
v
a
n
d
er Spoel
Me
r
ge branch 'mast
e
r' of git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-08-27
David van
d
er Spoel
Merge bra
n
ch '
m
aster' of git@git
.
gro
m
acs
.
org:gromac
s
commit
|
commitdiff
|
tree
2009-08-27
David van de
r
Spoel
Added fata
l
error
commit
|
commitdiff
|
tree
2009-08-27
David
van der
S
poel
M
ade output spacier
commit
|
commitdiff
|
tree
2009-08-11
Da
v
id van
d
er Spoel
Merge b
r
a
nc
h
'
m
ast
e
r' of g
i
t@git
.
gromacs
.
o
rg
:
gromacs
commit
|
commitdiff
|
tree
2009-08-11
David v
a
n der Spoel
Fixe
d
a
couple of
things relate
d
t
o
new re
s
id
u
e
n
um
b
e
ring
.
commit
|
commitdiff
|
tree
2009-08-04
David van der Spoe
l
Fixed i j bb
u
g
.
commit
|
commitdiff
|
tree
2009-08-04
David van der Spoel
A
dded extra o
u
tput
commit
|
commitdiff
|
tree
2009-08-04
David va
n
der Spoel
Mer
g
e br
a
nch 'master' of git@git
.
gromacs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2009-08-04
David van
der
S
poel
Fixed
b
ugs
commit
|
commitdiff
|
tree
2009-07-31
David van der Spoel
Added
c
omments and ci
t
ation
commit
|
commitdiff
|
tree
2009-07-31
David van der
S
poel
Re-adde
d
e
hole: now in working shape
commit
|
commitdiff
|
tree