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New entry
2011-04-04
D
avid va
n
der Spoel
New entry
commit
|
commitdiff
|
tree
2011-04-04
David v
a
n der
S
poel
Ad
d
ed 1 analysis t
o
o
l
man
u
al
.
commit
|
commitdiff
|
tree
2011-04-04
David van d
e
r
Sp
o
el
M
e
r
ge branch 'rele
a
se-4-5-patches' into or
d
erparm
commit
|
commitdiff
|
tree
2011-04-04
David va
n
der
Spo
e
l
Latest fixes from
B
j
o
r
n
S
t
een S
a
ethre
commit
|
commitdiff
|
tree
2011-03-24
David van d
e
r
S
poe
l
Added Bjorn's co
d
e, im
p
lement
e
d
running average filtering
.
commit
|
commitdiff
|
tree
2011-03-05
David van d
e
r Sp
o
el
M
e
rg
e
branch 'release-4-
5
-
patc
h
es' of git@git
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2011-03-05
D
a
vid van d
e
r
Spoel
Fixed SEGV in eneconv whe
n
using the -e f
l
a
g
.
commit
|
commitdiff
|
tree
2011-01-30
David
v
an
der S
p
oel
Fix
e
d mor
e
P
BC an
d
i
n
dexi
n
g s
t
uff
.
commit
|
commitdiff
|
tree
2011-01-30
D
av
i
d van der
S
p
o
el
Fixed typo
.
commit
|
commitdiff
|
tree
2011-01-30
David
va
n
de
r
Spoel
Merge branch
'
r
ele
a
s
e-4-5-patches' into ord
e
r
parm
commit
|
commitdiff
|
tree
2011-01-29
David van der Spoel
Merge branch 'release-4-5-pa
t
c
hes'
o
f g
i
t
@gi
t
.
g
r
omacs
.
.
.
commit
|
commitdiff
|
tree
2011-01-29
David
van d
e
r Spoel
Added code in g_nme
i
g to compute the
q
u
a
ntum co
r
rections
.
.
.
commit
|
commitdiff
|
tree
2011-01-26
David van der
S
po
e
l
M
erge b
r
anch 'release-4
-
5-pa
t
ch
e
s' of git@git
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2011-01-22
David van der Spoel
Fixed bug 678 which was due
t
o calling
g
mx_fatal without
.
.
.
commit
|
commitdiff
|
tree
2010-12-26
Da
v
i
d
van der Spoel
Merge branch 'rel
e
as
e
-4-5-
p
a
tches' of git@g
i
t
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2010-12-25
David van der Spoel
Added warning in g_di
p
ole
s
commit
|
commitdiff
|
tree
2010-12-23
David
va
n
der Spo
e
l
Fixed bug in statistics w
h
ic
h
d
i
d not a
l
low
f
ittin
g
.
.
.
commit
|
commitdiff
|
tree
2010-12-11
David van der Spoel
Me
r
ge branch 'release-4-5-patches' of
g
it
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-12-11
David van der Sp
o
el
Added 1 quote
.
commit
|
commitdiff
|
tree
2010-12-09
D
a
v
i
d van der Spoe
l
Added fatal error for
when p
e
ople use e
n
ergy fil
e
s
.
.
.
commit
|
commitdiff
|
tree
2010-11-28
David van der Spoel
Fi
x
ed bugzi
l
la 6
1
6 ab
o
ut fo
r
m
atting
i
n
t
he help text
.
commit
|
commitdiff
|
tree
2010-11-26
David van der
Spoel
Fixed SEGV b
u
g in g_sham
.
commit
|
commitdiff
|
tree
2010-11-18
David van
d
er Spoel
Made printing in check_multi_init conditional, depending
.
.
.
commit
|
commitdiff
|
tree
2010-11-02
David
v
a
n der Spoel
F
ix
e
d bug 608 by throwin
g
a fatal error
in grompp
.
commit
|
commitdiff
|
tree
2010-10-28
David van der Spoel
Merge branch 'release-4-
5
-p
a
t
ches' of git
.
g
r
omacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-10-08
David van d
e
r S
p
oel
M
e
r
ge branch 'release-4-5-patches' of git
.
g
r
o
macs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-10-07
Dav
i
d van der Spoel
Fixed compilation issue
s
with C9
9
com
p
a
tibility
.
commit
|
commitdiff
|
tree
2010-10-07
D
av
i
d
v
a
n
d
e
r Spoel
Fixes and
small additions
to g_wha
m
, due to
J
o
c
hen
.
.
.
commit
|
commitdiff
|
tree
2010-09-28
Davi
d
v
an
der Spoel
Re-added g_kinetics to src/tools/Makefile
.
am
commit
|
commitdiff
|
tree
2010-09-25
David va
n
d
er Spoel
Added software-related quote
commit
|
commitdiff
|
tree
2010-09-24
David van der
Spoel
Updated
to reflect bug
5
5
7
.
commit
|
commitdiff
|
tree
2010-09-20
D
a
v
id van der Spoel
Merg
e
branch 'relea
s
e-4-5-pa
t
ches' of
git@git
.
gr
o
macs
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
David van
de
r
Spoel
Fixed bug h
t
tp://
b
u
g
zill
a
.
gromacs
.
org/show_bug
.
cgi
.
.
.
commit
|
commitdiff
|
tree
2010-09-16
David van der Spoel
Correc
t
ed n
a
me
o
f one of t
h
e
developer
s
listed in header
.
commit
|
commitdiff
|
tree
2010-09-14
Da
v
i
d
va
n
de
r
S
p
o
el
Fixed bug 553 by checking whether an atom name is
l
onger
.
.
.
commit
|
commitdiff
|
tree
2010-09-12
Da
v
i
d va
n
der Spoel
Fixed demo to work wit
h
new p
d
b
2gmx that
requires t
w
o
.
.
.
commit
|
commitdiff
|
tree
2010-08-25
David van d
e
r Spoe
l
M
ade genrestr -c
o
n
s
tr to
p
roduc
e
constra
i
n
ts of typ
e
.
.
.
commit
|
commitdiff
|
tree
2010-08-22
D
a
v
i
d van der
Spoel
Fixed bug 417
.
commit
|
commitdiff
|
tree
2010-08-19
David van de
r
S
p
oe
l
Fixes more misery i
n
fu
n
ction s
k
ipstr, where pointers
.
.
.
commit
|
commitdiff
|
tree
2010-08-19
David va
n
de
r
Sp
o
el
Added tw
o
missin
g
include
f
i
les
.
F
i
xed
horribl
e
c
o
ding
.
.
.
commit
|
commitdiff
|
tree
2010-08-04
David
van der Spoel
Fixe
d
reu
s
e of v
a
riable
as
t
e
m
p variabl
e
befor
e
print
i
ng
.
.
.
commit
|
commitdiff
|
tree
2010-08-03
David
van der Spoel
Fi
x
ed bug 487
a
ccording t
o
provided patch
.
commit
|
commitdiff
|
tree
2010-08-03
Da
v
i
d van der Spoel
F
ixed documentation text accord
i
ng to
bugzilla 486
commit
|
commitdiff
|
tree
2010-08-01
David van der Spoel
M
erge branch 'release-4-
5
-pat
c
h
e
s' of g
i
t
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-01
Dav
i
d van der Spoel
Moved
p
d
b
2top
.
h
from src/ker
n
el to includ
e
to allow
.
.
.
commit
|
commitdiff
|
tree
2010-07-31
David
van der
Spoel
Renam
e
d typename to
my_typename
i
n in
d
ex
.
c
s
ince
typ
e
name
.
.
.
commit
|
commitdiff
|
tree
2010-07-15
David van de
r
Spoel
F
i
x
e
d compi
l
at
i
on
issue c
o
rresponding to
b
ug 468
commit
|
commitdiff
|
tree
2010-07-14
David van der
S
p
oel
Fixed bug
4
67 realt
i
ng
to pdb2gmx output of
t
he w
a
ter
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
David van de
r
Spoel
A
dded citation for sca
t
tering fac
t
ors
.
Used in g_rd
f
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
D
avid van der
Spoel
Added
m
ore a
t
oms t
o
the
s
ca
t
tering fact
o
r data
file
.
commit
|
commitdiff
|
tree
2010-07-14
Dav
i
d van
d
e
r
Spoel
F
i
xe
d
b
ug 4
6
2
.
pdb2
g
m
x
should no
w
p
ro
d
uce the co
r
rect
.
.
.
commit
|
commitdiff
|
tree
2010-07-13
David van der Spoel
F
i
xed bug 466 by c
o
mmenti
n
g out the off
e
n
ding lines
.
.
.
commit
|
commitdiff
|
tree
2010-07-12
David van der
S
poel
Merge branc
h
'master'
of git@git
.
gromacs
.
o
r
g
:gr
o
macs
commit
|
commitdiff
|
tree
2010-07-12
David v
a
n
d
e
r Spo
e
l
Added ini
t
ial
i
za
t
ion of p
b
c struct in ge
n
b
orn
.
c
.
commit
|
commitdiff
|
tree
2010-07-09
David van der
S
poel
Add
e
d
i
n
i
tialization of pbc structure befor
e
calc_gb
_
for
c
es
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
D
avid v
a
n der Spoel
M
e
r
g
e branch 'master' of g
i
t
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-08
David
v
a
n
d
er Sp
o
el
Added bondedt
y
p
es section to rtp files
.
It might be
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
David van
d
er Sp
o
el
Removed possible SEGVs
i
n rmp
b
c
i
n
c
a
se ePBC = N
o
.
commit
|
commitdiff
|
tree
2010-07-08
David van der Spoel
M
erge branch 'm
a
ster' of
g
it
.
gr
o
macs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-07
David van der Spoel
Merge branch 'master' of gi
t
.
gr
o
macs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-07
Da
v
id van der Spoel
F
ixed miserable bug in comm
r
ec
.
h
w
here a
n
int
array
.
.
.
commit
|
commitdiff
|
tree
2010-07-06
David va
n
d
e
r Spoel
Fixed bug in gmx_sumf
_
com
m
where a doubl
e
array
w
a
s
.
.
.
commit
|
commitdiff
|
tree
2010-07-05
David
van
d
er Spoe
l
Merge branch 'mast
e
r' of git
.
gromacs
.
or
g
:gromac
s
commit
|
commitdiff
|
tree
2010-07-05
David van der Spoel
Merge branch '
m
aster' of git
.
gromacs
.
org
:
g
r
omacs
commit
|
commitdiff
|
tree
2010-07-05
Dav
i
d van der Spoel
Added sfactor
.
dat
to
the installation targets i
n
s
h
are
.
.
.
commit
|
commitdiff
|
tree
2010-07-03
David van
der Spoel
Fi
x
e
d include state
m
ent
s
suc
h
that double precis
i
on
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
Davi
d
v
a
n der
S
p
oel
Merge branch 'mas
t
er' of git
.
gromacs
.
o
r
g:grom
a
c
s
commit
|
commitdiff
|
tree
2010-07-02
David
van
d
er S
p
oel
Made
removing pbc non-st
a
t
i
c
.
Th
i
s aff
e
cts m
a
ny analys
i
s
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
D
a
v
id van der Spoel
Me
r
ge branch 'master' of
git
.
gro
m
acs
.
or
g
:gr
o
ma
c
s
commit
|
commitdiff
|
tree
2010-07-02
David van
der Spoel
Fixed bug
http:/
/
b
u
g
z
i
l
la
.
gromacs
.
o
rg
/
s
h
o
w_bug
.
cgi
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
Davi
d
van d
e
r Spoel
Fixed
h
ttp://bugzill
a
.
g
r
omacs
.
org/show_bug
.
cgi?id=
4
57
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
David v
a
n de
r
S
p
oel
Merge b
r
anch 'master' of git
.
gromacs
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2010-06-30
Dav
i
d van der Spoel
Fixed bug in b-fac
t
ors output b
y
g
_
c
onfrms
.
T
h
ey were
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David van der Spoel
A
dded
m
issing arg
u
ment step to trotter_u
p
date
.
How
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
Dav
i
d van der
Spoel
Merge br
a
nch
'mast
e
r
' o
f
git
.
gromacs
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2010-06-27
Dav
i
d v
a
n der Spoel
U
p
dated CMake
L
i
s
ts
.
tx
t
in ngmx di
r
ectory to excl
u
de
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David
v
an
der Spoel
F
ixed many issues regarding to compil
a
tion w
i
th C+
.
.
.
commit
|
commitdiff
|
tree
2010-06-18
David v
a
n de
r
Spoel
Fixed Mak
e
f
ile
.
am
l
eading to warnin
g
s
.
commit
|
commitdiff
|
tree
2010-06-14
David van der Spoel
Fixe
d
ma
k
e_e
d
i
.
c
commit
|
commitdiff
|
tree
2010-06-14
D
avid van de
r
S
poel
Mer
g
e branch
'master' o
f
g
i
t
.
groma
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-14
D
a
vid van
d
er Spoel
Adde
d
more fixes in com
m
ent
t
e
xts, gen
e
r
o
u
sly pro
v
ided
.
.
.
commit
|
commitdiff
|
tree
2010-06-12
D
avid van der Spo
e
l
F
ixed
a lot
o
f spe
l
ling errors in
c
omments and do
c
u
m
entatio
n
.
.
.
commit
|
commitdiff
|
tree
2010-06-11
Dav
i
d v
a
n
der Spoel
M
e
rge branch 'maste
r
' of g
i
t
.
gromacs
.
org:gr
o
m
a
cs
commit
|
commitdiff
|
tree
2010-06-11
David van
der Spoel
Fixed forc
e
fiel
d
files fo
r
ATP in or
d
e
r
to clea
r
b
u
g
commit
|
commitdiff
|
tree
2010-06-10
D
avid van d
e
r
S
poel
Merge branch 'master
'
of git
.
gro
m
acs
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2010-06-10
David van
d
er S
p
oel
Made legend
m
o
r
e or les
s
wor
k
in g_c
h
i
.
Don't know
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David v
a
n der Spoel
Fixe
d
SEG
V
in g_chi as describ
e
d in bug 430
.
commit
|
commitdiff
|
tree
2010-06-10
Da
v
id van der Spoel
Added option -nopbc to g_rmsdist in order
to fix
commit
|
commitdiff
|
tree
2010-06-10
David va
n
der Spoel
Peda
n
tic change in the
check
whether a filename is
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van der
S
poel
Renamed some prog
r
ams to fol
l
ow the g_ doctrine: luc
k
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
D
a
v
id van der Spoel
C
leaned up and renamed files
in ngmx directory to
b
e
tt
e
r
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
Renamed some
files in
a roundabout wa
y
to
adher
e
to
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van
der Spoel
Remo
v
e
d
average
.
c, t
h
at functional
i
ty is now in g_anal
y
ze
.
commit
|
commitdiff
|
tree
2010-06-10
David
v
a
n der
Sp
o
el
F
ixed
strange ty
p
o
in gmx_dih
.
c
commit
|
commitdiff
|
tree
2010-06-06
D
avid van der Sp
o
el
Moved warni
n
g
m
essage
i
n add_ato
m
type t
o
b
e prin
t
ed
.
.
.
commit
|
commitdiff
|
tree
2010-06-03
David van d
e
r
Spoel
Made x2to
p
(very) slightly
functional a
g
a
in
.
Still
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David va
n
der Spoel
C
hanged er
r
or message for
s
ettle problems, suc
h
that
.
.
.
commit
|
commitdiff
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tree
2010-06-02
Da
v
id van der Spoel
A
dded expli
c
i
t
angle in A
C
E declaration i
n
gro
m
acs
.
.
.
commit
|
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tree
2010-06-02
David van de
r
Spoel
Fix
e
d type in gmx_m
o
r
ph
.
c: efTRO -> efTRX which lead
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der
Spo
e
l
Fix
e
d b
u
g 396
.
In fact it was already fixed p
a
rtly
.
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