repo.or.cz
/
gromacs
/
rigid-bodies.git
/
search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
log
|
graphiclog1
|
graphiclog2
|
commit
|
commitdiff
|
tree
|
refs
|
edit
|
fork
first
·
prev
·
next
New entry
2011-04-04
David van der Spoel
New
e
ntry
commit
|
commitdiff
|
tree
2011-04-04
David van
d
e
r Spoel
A
d
de
d
1
analysis too
l
m
a
n
ua
l
.
commit
|
commitdiff
|
tree
2011-04-04
David
van der Spoel
Merge
branch
'
r
elease-4-5-patches' into o
r
derparm
commit
|
commitdiff
|
tree
2011-04-04
David van der Spoel
Late
s
t
f
i
x
es fro
m
B
j
orn Steen Saethre
commit
|
commitdiff
|
tree
2011-03-24
Dav
i
d van der
S
poel
A
dde
d
Bjorn's code, implem
e
nted running aver
a
ge
f
iltering
.
commit
|
commitdiff
|
tree
2011-03-05
D
avid van de
r
Spoel
Merge b
r
an
c
h 'rel
e
ase-4-5
-
pat
c
hes' of git@git
.
grom
a
cs
.
.
.
commit
|
commitdiff
|
tree
2011-03-05
David van der S
p
oel
F
i
xed S
E
G
V in enecon
v
wh
e
n
us
i
ng the -e fl
a
g
.
commit
|
commitdiff
|
tree
2011-01-30
D
a
vid
v
an der Spoel
Fixed mo
r
e PBC a
n
d indexin
g
stuff
.
commit
|
commitdiff
|
tree
2011-01-30
D
a
vid v
a
n
der Spoel
Fixed
t
y
po
.
commit
|
commitdiff
|
tree
2011-01-30
D
avi
d
van der Spoel
Merge bran
c
h
'
release
-
4
-5-pa
t
ches' into orderparm
commit
|
commitdiff
|
tree
2011-01-29
David van d
e
r Spoel
Merg
e
b
r
anch 'rel
e
ase-4-5-patch
e
s' of git@git
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2011-01-29
Davi
d
van
d
e
r Spoel
Added
code in g_nmeig to compute the quantum
cor
r
ections
.
.
.
commit
|
commitdiff
|
tree
2011-01-26
David va
n
der
S
poel
Mer
g
e b
r
a
nc
h
'rele
a
s
e
-4-
5
-
p
atches'
o
f gi
t
@git
.
gro
m
acs
.
.
.
commit
|
commitdiff
|
tree
2011-01-22
D
avid va
n
der Spoel
F
i
xed bug 678
wh
i
ch was due to
calling gmx_fa
t
al without
.
.
.
commit
|
commitdiff
|
tree
2010-12-26
David van der Spoel
Merge branch 'release-4-5-patche
s
' of git@git
.
gr
o
m
a
c
s
.
.
.
commit
|
commitdiff
|
tree
2010-12-25
Dav
i
d van
de
r
Spoel
Adde
d
warning in g_dipoles
commit
|
commitdiff
|
tree
2010-12-23
D
avid van d
e
r
Spoel
Fixed bug
i
n statistics wh
i
ch did not
allow fitting
.
.
.
commit
|
commitdiff
|
tree
2010-12-11
David van der Spoel
Merge
branch 're
l
ease-4-5-patches'
of git
.
gromacs
.
o
rg
.
.
.
commit
|
commitdiff
|
tree
2010-12-11
David van der
Spoel
Added 1 quote
.
commit
|
commitdiff
|
tree
2010-12-09
David van
d
e
r
Spoel
Added fatal
error for when people use energy fil
e
s
.
.
.
commit
|
commitdiff
|
tree
2010-11-28
Da
v
id
van der Spoel
F
ixed bugzilla 616
about formattin
g
in the help
text
.
commit
|
commitdiff
|
tree
2010-11-26
Dav
i
d van der Spoel
F
i
x
e
d SEGV
bug
in g_sham
.
commit
|
commitdiff
|
tree
2010-11-18
David van der Spoel
Made p
r
inting in ch
e
ck_multi_ini
t
conditional, depen
d
in
g
.
.
.
commit
|
commitdiff
|
tree
2010-11-02
David van der Spoel
Fixed bug 608 by
t
hro
w
ing a f
a
tal error in gromp
p
.
commit
|
commitdiff
|
tree
2010-10-28
David van der Spoel
Merge branch 'rel
e
ase-4
-
5-patches' o
f
git
.
groma
c
s
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-10-08
David van der Spoel
M
e
rg
e
branch 'r
e
l
e
ase-4-5
-
patche
s
' of git
.
gro
m
a
cs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-10-07
D
a
v
i
d van de
r
Spoel
Fixed com
p
ilatio
n
issues with C99 compatibility
.
commit
|
commitdiff
|
tree
2010-10-07
David
van der Spoel
Fixes and
small a
d
ditions to g_wham, due to
J
ochen
.
.
.
commit
|
commitdiff
|
tree
2010-09-28
D
avid va
n
der S
p
oel
Re-added g_kinetics to src/tools/Makefil
e
.
am
commit
|
commitdiff
|
tree
2010-09-25
Dav
i
d
van der Spoel
Added sof
t
ware
-
related quote
commit
|
commitdiff
|
tree
2010-09-24
Dav
i
d
va
n
der Spoel
Updated to ref
l
ect
b
u
g
557
.
commit
|
commitdiff
|
tree
2010-09-20
David van der Sp
o
el
Me
r
ge branch 'release-4
-
5-patch
e
s' of
git@git
.
g
r
omacs
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
David van der S
p
oel
F
i
xed bug http
:
//bugzilla
.
grom
a
cs
.
org/show_bug
.
cgi
.
.
.
commit
|
commitdiff
|
tree
2010-09-16
David van der Spoel
Corrected name of one of the de
v
elopers listed
in header
.
commit
|
commitdiff
|
tree
2010-09-14
David
van der Spoel
Fixed bug
553 by checkin
g
wh
e
ther an at
o
m
name
is l
o
nger
.
.
.
commit
|
commitdiff
|
tree
2010-09-12
David
v
an der
S
po
e
l
Fi
x
e
d
demo to work with new pdb2g
m
x that
re
q
u
i
re
s
two
.
.
.
commit
|
commitdiff
|
tree
2010-08-25
Davi
d
van der Spoel
M
a
de g
e
nrestr -const
r
t
o
p
r
o
d
uce constraints
of t
y
pe
.
.
.
commit
|
commitdiff
|
tree
2010-08-22
David van
d
e
r
Spoel
Fix
e
d
b
ug 417
.
commit
|
commitdiff
|
tree
2010-08-19
D
avid v
a
n
d
e
r
Spoel
Fixes more
m
ise
r
y in function skipst
r
,
w
h
e
r
e
p
oin
t
ers
.
.
.
commit
|
commitdiff
|
tree
2010-08-19
Da
v
id van
der
S
poel
Added two missing
i
n
clude
f
i
l
e
s
.
Fixed horri
b
le coding
.
.
.
commit
|
commitdiff
|
tree
2010-08-04
David van d
e
r
Spoel
Fixe
d
reuse of var
i
able a
s
temp va
r
i
a
ble before printing
.
.
.
commit
|
commitdiff
|
tree
2010-08-03
D
a
v
id van der Spoel
Fi
x
ed
b
ug 487 according to prov
i
ded
pat
c
h
.
commit
|
commitdiff
|
tree
2010-08-03
D
avid van der
S
poel
Fixed
d
ocumenta
t
ion text a
c
c
ordi
n
g to bugzill
a
486
commit
|
commitdiff
|
tree
2010-08-01
David v
a
n der
S
p
o
el
Merge branch '
r
ele
a
se-4-5-p
a
tch
e
s' of g
i
t
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-01
David
v
an de
r
Spoel
Moved pdb2top
.
h fro
m
s
r
c
/kerne
l
to in
c
lude
t
o
a
l
low
.
.
.
commit
|
commitdiff
|
tree
2010-07-31
David van der Spoel
Re
n
ame
d
typename to my
_
t
y
p
e
name in
index
.
c
s
i
n
ce typ
e
n
a
me
.
.
.
commit
|
commitdiff
|
tree
2010-07-15
David van d
e
r Spoel
Fixed compilati
o
n issue corre
s
ponding
to bu
g
468
commit
|
commitdiff
|
tree
2010-07-14
Davi
d
van de
r
Spoel
Fixe
d
bug 467 realting t
o
pdb2gmx output of the wa
t
er
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
Davi
d
van der
Spoel
Ad
d
e
d
cit
a
tion fo
r
scatt
e
ring factors
.
Used in g_rdf
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
David va
n
d
e
r
Spoel
Added more atoms to
t
he s
c
atteri
n
g fac
t
or data fil
e
.
commit
|
commitdiff
|
tree
2010-07-14
D
a
v
id van d
e
r Spoel
Fix
e
d bug 462
.
pdb2gmx should now produce t
h
e correct
.
.
.
commit
|
commitdiff
|
tree
2010-07-13
David van
d
e
r
Spoe
l
Fixed bug
4
66 by
c
ommenting
o
u
t
the offending lines
.
.
.
commit
|
commitdiff
|
tree
2010-07-12
David van der Sp
o
el
Merge bran
c
h
'master' of git
@
git
.
gromac
s
.
org:groma
c
s
commit
|
commitdiff
|
tree
2010-07-12
David van
der Spoel
Added ini
t
ialization of pbc struct in genborn
.
c
.
commit
|
commitdiff
|
tree
2010-07-09
David van der Spoel
Added initial
i
zation of pbc st
r
uctur
e
before calc_gb_forc
e
s
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
David van der Spo
e
l
M
erge branch 'master'
o
f
git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-08
D
a
vid van der S
p
oel
A
d
ded
b
o
nded
t
ypes section
to
r
t
p
files
.
I
t
might
b
e
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
David van der Spoel
Removed possible S
E
G
Vs in rmpbc in c
a
se ePBC
=
No
.
commit
|
commitdiff
|
tree
2010-07-08
David van
d
e
r
Spoel
Merg
e
br
a
nch 'master' of
g
i
t
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-07
David van der Spoel
Merg
e
branc
h
'master' of git
.
g
romac
s
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2010-07-07
David
v
an de
r
Spoel
Fixed miserable
b
ug in
c
ommrec
.
h wh
e
re a
n
int array
.
.
.
commit
|
commitdiff
|
tree
2010-07-06
David v
a
n der Spoel
Fixed b
u
g in gmx
_
sumf_c
o
mm wh
e
re a d
o
u
ble arr
a
y was
.
.
.
commit
|
commitdiff
|
tree
2010-07-05
David v
a
n de
r
Spoel
Me
r
ge
branch 'mast
e
r' o
f
git
.
gr
o
ma
c
s
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2010-07-05
Da
v
i
d van der Spoel
M
e
rge
b
ran
c
h
'm
a
ster' of git
.
gromacs
.
org:
g
romacs
commit
|
commitdiff
|
tree
2010-07-05
Davi
d
van der Sp
o
el
Added sfactor
.
dat to the installation
t
argets in share
.
.
.
commit
|
commitdiff
|
tree
2010-07-03
D
avid van der Spoel
F
i
xed includ
e
statements s
u
ch that
double precision
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
David van de
r
Spoe
l
Merge branch
'master' o
f
gi
t
.
gromacs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-07-02
David van der S
p
oel
Mad
e
r
emovi
n
g
p
b
c n
o
n
-static
.
This affects m
a
ny analysis
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
Dav
i
d
van der
S
p
o
el
Merge branch 'master' of
g
i
t
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-02
Davi
d
van der Spoel
Fixed bug http://bugzil
l
a
.
gromacs
.
org/s
h
ow_bug
.
cgi
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
David van der Spo
e
l
Fixe
d
http
:
//bugzilla
.
g
r
o
macs
.
org/s
h
ow_bu
g
.
c
g
i?id=457
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
David
van der Spoel
M
e
rge bra
n
c
h
'
m
a
s
ter' of git
.
g
r
omac
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-30
David van der Spoel
Fix
e
d bu
g
in b-fa
c
tors output by g_conf
r
ms
.
They were
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David
van der
S
poel
Add
e
d
m
i
s
s
in
g
argumen
t
step t
o
trot
t
e
r
_update
.
How
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
Dav
i
d van d
e
r
Spoel
M
e
rge branch 'm
a
st
e
r' of
git
.
gro
m
a
c
s
.
org:
g
r
omacs
commit
|
commitdiff
|
tree
2010-06-27
David van
d
er Sp
o
el
U
pd
a
t
e
d CMakeLists
.
tx
t
in
ngmx director
y
t
o exclude
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
Dav
i
d van de
r
Spoel
F
i
xed ma
n
y issues regarding to
c
o
m
p
ilation with
C
+
.
.
.
commit
|
commitdiff
|
tree
2010-06-18
Da
v
i
d
van der Spoel
Fixed Mak
e
file
.
a
m leading to warnings
.
commit
|
commitdiff
|
tree
2010-06-14
Da
v
id van der Spoel
F
i
x
ed make_edi
.
c
commit
|
commitdiff
|
tree
2010-06-14
D
a
vid van der Spo
e
l
Merge
b
r
anc
h
'master' of git
.
gromacs
.
o
r
g:groma
c
s
commit
|
commitdiff
|
tree
2010-06-14
David va
n
der Spo
e
l
Added more fixes in comment texts, ge
n
erousl
y
prov
i
ded
.
.
.
commit
|
commitdiff
|
tree
2010-06-12
D
a
vid v
a
n de
r
Spoe
l
F
i
xe
d
a lot of s
p
elling err
o
rs in comments and documen
t
ation
.
.
.
commit
|
commitdiff
|
tree
2010-06-11
D
a
vid
v
a
n
der Spoel
Merge branch 'm
a
s
t
er' of git
.
gro
m
a
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-11
David van der S
p
oel
Fixed fo
r
ce field files
for AT
P
in order
t
o clea
r
bug
commit
|
commitdiff
|
tree
2010-06-10
D
avid van der S
p
oel
Merg
e
branch 'master' of git
.
gromacs
.
o
rg:groma
c
s
commit
|
commitdiff
|
tree
2010-06-10
David v
a
n
der Spoel
Made
legend more or less work in g_chi
.
Don't know
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
Fixed SEGV in
g_chi
as
described
i
n
bug 430
.
commit
|
commitdiff
|
tree
2010-06-10
D
avid van der Spoel
Added option -nopbc to
g_rms
d
ist in order to
fix
commit
|
commitdiff
|
tree
2010-06-10
David va
n
der Sp
o
el
P
eda
n
tic change in the check wheth
e
r a fil
e
n
a
m
e
is
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van
d
er
Spoel
Renamed some
programs to f
o
l
l
ow th
e
g_ do
c
trine: lu
c
k
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
Dav
i
d v
a
n der S
p
oe
l
Cl
e
a
n
ed up
a
nd ren
a
med files in ngmx director
y
t
o better
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
D
a
vid va
n
der S
p
oel
Renamed s
o
m
e
files i
n
a rounda
b
o
u
t
wa
y
to adhe
r
e t
o
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoe
l
Removed average
.
c, tha
t
functionalit
y
is now
in g_anal
y
ze
.
commit
|
commitdiff
|
tree
2010-06-10
David van d
e
r Spoel
Fixed stran
g
e
typo in gmx_dih
.
c
commit
|
commitdiff
|
tree
2010-06-06
David va
n
der
Spoel
Moved wa
r
n
i
ng mes
s
age in add_at
o
mt
y
pe to be printed
.
.
.
commit
|
commitdiff
|
tree
2010-06-03
David van der Spoel
Made x2top (ver
y
) slightl
y
functio
n
al again
.
Still
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der
S
poel
Change
d
error
messa
g
e
for settle problems, such th
a
t
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David va
n
der Sp
o
el
Added explici
t
an
g
le in ACE declara
t
i
on
in
g
romacs
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
D
avid
van der Spoel
F
i
xed type in gmx_morph
.
c: efTR
O
-> efTRX which lead
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoel
Fixe
d
bug 396
.
In fact i
t
was already fixed pa
r
tl
y
.
commit
|
commitdiff
|
tree
next