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Removed superfluous file.
2011-04-04
David van der Spo
e
l
Removed
superfluous file
.
commit
|
commitdiff
|
tree
2011-04-04
David van d
e
r Spoel
Made new programs compile with
g
cc -pedantic
.
commit
|
commitdiff
|
tree
2011-04-04
D
avid v
a
n der Spoel
Add
e
d 1 analysis tool manua
l
.
commit
|
commitdiff
|
tree
2011-04-04
David
van der Spoel
Me
r
ge branc
h
'release-4
-
5-patches
'
into orderpar
m
commit
|
commitdiff
|
tree
2011-04-04
David van der Spoel
Latest fixes from
B
jorn Steen
S
a
e
thre
commit
|
commitdiff
|
tree
2011-03-24
Dav
i
d van der Spoel
Added Bjorn's code,
imple
m
ent
e
d running a
v
erage filtering
.
commit
|
commitdiff
|
tree
2011-03-05
David
v
an der S
p
oel
Merge
branch 'r
e
l
e
ase-4-5-patches' of git@g
i
t
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2011-03-05
David van der
S
p
oel
Fixed SEGV in eneconv
w
hen u
s
in
g
the
-e fla
g
.
commit
|
commitdiff
|
tree
2011-01-30
David van der Spo
e
l
Fix
e
d
mo
r
e
PBC
a
nd indexing stu
f
f
.
commit
|
commitdiff
|
tree
2011-01-30
David va
n
der Spoel
Fixed typo
.
commit
|
commitdiff
|
tree
2011-01-30
David van der Spoel
M
erge br
a
nch
'release-4-5-patches' in
t
o orderp
a
rm
commit
|
commitdiff
|
tree
2011-01-29
David van der
Spoel
M
e
rge branch 'release-4-5-pa
t
ches
'
of gi
t
@
git
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2011-01-29
David van der Spoe
l
Added code
in g_
n
meig t
o
compute the quantum
c
o
rrections
.
.
.
commit
|
commitdiff
|
tree
2011-01-26
Da
v
i
d van
d
er
Spoel
Me
r
ge
b
ra
n
ch 'release-4-5-patc
h
es' of git@g
i
t
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2010-12-26
David van de
r
Spoel
Merge bran
c
h 'releas
e
-4-5-patches' of gi
t
@git
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2010-12-25
David van
de
r
Spoel
Added warning in g_d
i
p
o
les
commit
|
commitdiff
|
tree
2010-12-09
D
avid van
der Spoel
Added
fatal e
r
ror fo
r
when people use e
n
ergy files
.
.
.
commit
|
commitdiff
|
tree
2010-11-26
D
avid
v
an
de
r
Spoel
Fixe
d
SEGV bug in g_sham
.
commit
|
commitdiff
|
tree
2010-11-02
David
v
an
d
er Spoel
Fix
e
d
bug 608
by
t
hrow
i
ng a fatal error in gr
o
mpp
.
commit
|
commitdiff
|
tree
2010-10-07
David van der Spoel
Fixed compilation i
s
sues
with
C
9
9
compatibility
.
commit
|
commitdiff
|
tree
2010-10-07
David
v
an der Spoel
F
i
xe
s
and small additions to
g
_wh
a
m, du
e
to Joch
e
n
.
.
.
commit
|
commitdiff
|
tree
2010-09-25
Da
v
id van der Spoel
Added
s
of
t
ware-related qu
o
te
commit
|
commitdiff
|
tree
2010-09-20
David van
der Spoel
Merge
b
ra
n
c
h 'rele
a
se-4-5-patches
'
of
git@git
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
David van d
e
r Spoel
F
i
xed bug
h
ttp://bu
g
zilla
.
gromacs
.
org/
s
how
_
bug
.
cgi
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
Da
v
id
van de
r
Spoel
Fixed bug 467 r
e
alting to pdb
2
g
m
x o
u
t
p
ut
of the w
a
ter
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
Da
v
id van der Spoel
Added citati
o
n fo
r
scattering f
a
ctors
.
Used in g_rd
f
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
Dav
i
d van der Spoe
l
Added more atoms to the
scattering fa
c
t
o
r data file
.
commit
|
commitdiff
|
tree
2010-07-12
David
van
der Spoel
Merge
bra
n
ch 'master' of git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-12
David van der Spoel
Added i
n
itializa
t
ion of p
b
c struct in genborn
.
c
.
commit
|
commitdiff
|
tree
2010-07-09
David
van der Spoel
Added initia
l
ization of pbc structure before calc_gb_forces
.
.
.
commit
|
commitdiff
|
tree
2010-07-07
David
van
der
Spoel
Fixed m
i
s
e
rable b
u
g
i
n
commr
e
c
.
h
where an
int array
.
.
.
commit
|
commitdiff
|
tree
2010-07-06
D
avi
d
van der Spoel
F
i
xed
bug i
n
gmx_sumf_comm w
h
ere a double array
w
as
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David va
n
der Spoel
Increased buffe
r
size for reading i
n
a
w
hole file at
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David
van der Spoel
Adde
d
multi regres
s
ion an
a
lysis to g
_
an
a
ly
z
e
.
See in
f
o
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
Dav
i
d
van der Spoel
Fixed
c
o
mpilation issue in gem
i
nate
.
c due to non
-
d
e
fined
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David van
d
e
r
Spoel
Merge branch 'master
'
o
f
git
@
git
.
gromac
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-02
D
avid
v
an der Spoel
Merge branch 'maste
r
' o
f
git@g
i
t
.
g
rom
a
cs
.
o
r
g
:
gromacs
commit
|
commitdiff
|
tree
2010-04-12
David van
d
e
r Spoel
Merge branch
'master' of git@g
i
t
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-04-12
D
a
vi
d
v
an der S
p
oel
Changed the output of
t
opolo
g
y files to include the
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
David
van der Spo
e
l
Merge b
r
anch 'master' of
g
it@git
.
g
roma
c
s
.
org
:
gromacs
commit
|
commitdiff
|
tree
2010-04-06
Da
v
id
v
an
d
er Sp
o
el
Added
state
m
ent t
o
s
et r
t
p
to NULL
.
commit
|
commitdiff
|
tree
2010-04-06
David
v
an der Sp
o
el
Reve
r
t "
A
dded
a
rgument rt
p
name
to t_atoms_se
t
_resinfo
.
.
.
commit
|
commitdiff
|
tree
2010-03-10
David
van der Spoel
M
e
rge bran
c
h
'
mast
e
r
'
of git
@
git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-03-10
David v
a
n der Spoel
Add
e
d routine ad
d
_t_
a
toms t
o
increase the length o
f
.
.
.
commit
|
commitdiff
|
tree
2010-02-15
Da
v
id va
n
der Sp
o
el
Updated
commit
|
commitdiff
|
tree
2010-02-09
D
a
vid van der Spoel
Merge branch
'mast
e
r' of git@gi
t
.
gro
m
acs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-02-09
D
avid
v
a
n
d
er Spoel
A
d
ded an empty line
to share/htm
l
/
M
akefile
.
am to f
o
ol
.
.
.
commit
|
commitdiff
|
tree
2010-02-06
David
v
an de
r
Spoel
Fixed
h
tmldir stu
f
f
.
commit
|
commitdiff
|
tree
2010-02-03
David
v
an der
S
poe
l
Remove
d
FF
.
dat
f
rom share/top/Makefile
.
am
commit
|
commitdiff
|
tree
2010-01-31
David van der Sp
o
e
l
Merge branch 'master'
o
f git@git
.
gromacs
.
org
:
g
romacs
commit
|
commitdiff
|
tree
2010-01-31
David van der Spoel
Added file ty
p
e
.
cub for G
a
ussian cube files
.
commit
|
commitdiff
|
tree
2010-01-28
D
avid van de
r
Spoel
Me
r
ge
b
r
anch 'master' of git@gi
t
.
gromac
s
.
org:gromac
s
commit
|
commitdiff
|
tree
2010-01-28
David van der
S
poel
Add
e
d -nconstr option t
o
g_en
e
r
g
y
in order to g
e
t correct
.
.
.
commit
|
commitdiff
|
tree
2010-01-28
David
v
an der
Spoel
Renamed f
u
nction in call to low_
g
mxlibfn
commit
|
commitdiff
|
tree
2010-01-23
Da
v
id van der Spoel
A
d
ded
a q
u
ote
.
commit
|
commitdiff
|
tree
2010-01-22
David
v
an der Spoel
Merge b
r
a
nch 'master
'
of
git@git
.
gr
o
macs
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2010-01-22
David va
n
der Spoe
l
Added
m
issing in
i
tiation statements in a
t
omprop follo
w
ing
.
.
.
commit
|
commitdiff
|
tree
2010-01-22
David
v
a
n der Sp
o
el
Merge branc
h
'
m
aster' of gi
t
@git
.
gromacs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-01-22
D
a
vid van der Spoel
F
i
xed
a
tomprop such
t
hat it (again) only reads the
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
Da
v
id van
der Spoel
Fixed
comment for g_energ
y
-
h
as well
.
commit
|
commitdiff
|
tree
2010-01-21
D
a
vid van der Spoel
Fixed erron
e
ous imple
m
en
t
ation of
ca
l
culation of Cp
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
Dav
i
d van der Spoe
l
Made pr
o
g
r
ams less ver
b
ose about atomprops and abo
u
t
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
Da
v
id van d
e
r
Spoel
Fixed
hel
p
o
u
tput
i
n g_energy such
that
t
h
e fluctuation
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David van der Spoe
l
M
erge branch 'mas
t
e
r
' of git@git
.
g
romac
s
.
org:gromac
s
commit
|
commitdiff
|
tree
2010-01-21
D
a
vid van d
e
r Spoel
Add
e
d
proper f
l
uctuatio
n
out
p
ut to g_energy
.
Now we
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David van der Spoel
Merge
branch 'master' of git@git
.
grom
a
cs
.
org:groma
c
s
commit
|
commitdiff
|
tree
2010-01-19
David van de
r
Spoel
Mer
g
e br
a
n
c
h
'ma
s
t
er' of git@git
.
gromacs
.
org:
g
romacs
commit
|
commitdiff
|
tree
2009-12-21
Dav
i
d va
n
der S
p
oel
M
erge
branch 'master' of git@git
.
gromacs
.
org:
g
r
o
macs
commit
|
commitdiff
|
tree
2009-12-14
David van der Spoel
Merge
b
ra
n
ch '
m
a
ster' of
g
it@git
.
gr
o
macs
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2009-12-01
David
v
an der Spoel
Merg
e
branch 'master' of g
i
t@git
.
groma
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2009-12-01
Dav
i
d
van der Spoel
Merge branch 'master' of git@git
.
g
romacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-11-30
Da
v
id van der Spoel
Merge
b
ranch 'mas
t
er
'
o
f git@git
.
gromacs
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2009-11-15
David van der S
p
oel
M
erge bran
c
h
'mas
t
e
r' of git@git
.
groma
c
s
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2009-11-10
David
van der Spoel
Merge branch 'master' of git@git
.
gro
m
acs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2009-10-25
Davi
d
va
n
der Spoel
Merge
branch 'master' of git@g
i
t
.
g
ro
m
acs
.
o
r
g:
g
romacs
commit
|
commitdiff
|
tree
2009-10-16
David van
d
er Sp
o
el
Merge branch 'master' of git@git
.
gr
o
macs
.
org:gromac
s
commit
|
commitdiff
|
tree
2009-09-17
D
avid van
der
S
poel
Merge br
a
nch 'master'
of git@git
.
g
r
oma
c
s
.
org
:
gromacs
commit
|
commitdiff
|
tree
2009-09-14
David v
a
n der Spoel
Merge branch 'ma
s
t
e
r
'
o
f
g
it@g
i
t
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-09-02
Davi
d
van
de
r
S
p
oel
Merge branch 'ma
s
ter' of git@git
.
gromacs
.
o
r
g
:
g
roma
c
s
commit
|
commitdiff
|
tree
2009-09-02
D
avid van d
e
r Spoe
l
Merg
e
branch 'm
a
ster' of g
i
t@g
i
t
.
g
romacs
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2009-08-31
David van d
e
r Sp
o
el
M
e
r
ge branch 'master' o
f
git@git
.
gr
o
macs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-08-27
Dav
i
d
van
d
e
r
S
po
e
l
M
erge bra
n
ch 'master'
of
git@git
.
groma
c
s
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2009-08-27
D
a
v
id v
a
n d
e
r Spoel
Added f
a
ta
l
erro
r
commit
|
commitdiff
|
tree
2009-08-27
David van der Spoel
Ma
d
e output spacier
commit
|
commitdiff
|
tree
2009-08-11
David v
a
n
der Spoel
Merge
b
r
a
nch '
m
a
s
ter' of g
i
t@git
.
gro
m
acs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-08-11
Da
v
id van der Spoel
Fixed a couple of thing
s
r
elated to
new residue numbering
.
commit
|
commitdiff
|
tree
2009-08-04
D
avid va
n
der Spoel
Fixed i
j
bb
u
g
.
commit
|
commitdiff
|
tree
2009-08-04
David van d
e
r Spoel
Added
extra ou
t
put
commit
|
commitdiff
|
tree
2009-08-04
Da
v
id van
d
er S
p
oel
Mer
g
e
b
ranch
'
master' of git@git
.
grom
a
cs
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2009-08-04
Da
v
i
d
van der Spoel
Fixed bugs
commit
|
commitdiff
|
tree
2009-07-31
D
a
vid van der Spoel
Adde
d
comments
an
d
ci
t
at
i
on
commit
|
commitdiff
|
tree
2009-07-31
D
a
vid van der Spo
e
l
Re-adde
d
ehole: now in workin
g
shape
commit
|
commitdiff
|
tree