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Fixed header for gmx_conect_init
2011-04-06
Dav
i
d
van der Spoel
Fixed header for gmx_conect_i
n
it
commit
|
commitdiff
|
tree
2011-04-04
David va
n
der
S
poel
Merge
b
r
anch
'r
e
lease-4-5
-
patches' o
f
gi
t
@g
i
t
.
gro
m
acs
.
.
.
commit
|
commitdiff
|
tree
2011-04-04
David van der S
p
oel
Removed su
p
erf
l
uous
file
.
commit
|
commitdiff
|
tree
2011-04-04
David van der S
p
o
e
l
M
a
de new prog
r
a
ms co
m
pile with g
c
c -pedan
t
i
c
.
commit
|
commitdiff
|
tree
2011-04-04
David van der Spoel
New entry
commit
|
commitdiff
|
tree
2011-04-04
David van der Spoel
Added 1 analysis tool
manual
.
commit
|
commitdiff
|
tree
2011-04-04
D
a
vid van
d
er Spoel
Merge bra
n
ch 'release-4
-
5-pat
c
hes'
i
nt
o
orderparm
commit
|
commitdiff
|
tree
2011-04-04
David van der Spoel
Lates
t
f
i
xes from Bjorn
Stee
n
S
a
ethre
commit
|
commitdiff
|
tree
2011-03-24
David
v
an der Spoel
Added Bjorn's code, implemented
r
u
nning avera
g
e fil
t
e
r
ing
.
commit
|
commitdiff
|
tree
2011-03-05
David
van der Spoel
M
e
rge branch 'r
e
lea
s
e-4-5-patche
s
' of git@gi
t
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2011-03-05
D
a
vid van der Sp
o
el
Fixed SEGV in enec
o
nv
w
hen using the -e
f
l
ag
.
commit
|
commitdiff
|
tree
2011-01-30
David va
n
d
e
r Spoel
Fi
x
ed more P
B
C and indexing stuff
.
commit
|
commitdiff
|
tree
2011-01-30
D
avid
van der Spo
e
l
Fixed typo
.
commit
|
commitdiff
|
tree
2011-01-30
Dav
i
d van der Spoel
Me
r
ge branch
'release
-
4-5-patch
e
s' i
n
to orderpa
r
m
commit
|
commitdiff
|
tree
2011-01-29
David
v
an d
e
r Spoel
Merg
e
b
r
anch
'release-4-5-patc
h
e
s
' of
g
it@git
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2011-01-29
D
a
vid
van der Spoel
Added code
i
n
g
_nm
e
ig to compute
t
h
e quan
t
u
m
co
r
rections
.
.
.
commit
|
commitdiff
|
tree
2011-01-26
David
v
an der Spoel
Merge
b
ranc
h
'rele
a
s
e
-4
-
5
-
pat
c
hes' of git@git
.
gro
m
ac
s
.
.
.
commit
|
commitdiff
|
tree
2011-01-22
David van der Spoel
Fixed
b
u
g 67
8
w
h
ich was
d
ue to
c
a
l
ling
g
mx_fatal
w
ith
o
ut
.
.
.
commit
|
commitdiff
|
tree
2010-12-26
Davi
d
van
der
S
poel
Merge branch '
r
elease
-
4
-
5
-
patches' of git@git
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2010-12-25
David
v
an der Spo
e
l
Added warning in g_dipoles
commit
|
commitdiff
|
tree
2010-12-23
David van d
e
r Spoel
F
i
xed bug i
n
s
t
atisti
c
s which did
n
o
t allow fitting
.
.
.
commit
|
commitdiff
|
tree
2010-12-11
D
a
vid
van der Spoel
Merge bran
c
h '
r
elease-4-5-patches'
of git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-12-11
David van
der S
p
oel
Added 1 quote
.
commit
|
commitdiff
|
tree
2010-12-09
Da
v
id
v
an der Spoel
Ad
d
e
d fata
l
e
r
ror for whe
n
pe
o
ple use en
e
r
g
y
f
il
e
s
.
.
.
commit
|
commitdiff
|
tree
2010-11-28
Davi
d
van
d
er Spoel
Fixed bugzilla
61
6
abou
t
f
o
r
matting in the help text
.
commit
|
commitdiff
|
tree
2010-11-26
David v
a
n der Spoel
Fixed SEGV bug in g_sham
.
commit
|
commitdiff
|
tree
2010-11-18
David v
a
n der Spoel
Made
p
rinting in che
c
k_multi_ini
t
conditional, depend
i
ng
.
.
.
commit
|
commitdiff
|
tree
2010-11-02
Davi
d
van d
e
r Spoel
Fixed bug 608 by throwing
a fata
l
error
in gro
m
pp
.
commit
|
commitdiff
|
tree
2010-10-28
David van der
S
po
e
l
Merge
b
ran
c
h '
r
e
leas
e
-4-5-patches' of gi
t
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-10-08
David van der Spoe
l
Merge bran
c
h
'
release-4-5-patches
'
of git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-10-07
D
avi
d
van der Spoel
Fixed
compil
a
tion issues
w
it
h
C99 compatibility
.
commit
|
commitdiff
|
tree
2010-10-07
David
v
an der Spoel
Fixes and small a
d
d
itions
t
o
g
_wham, d
u
e to Jochen
.
.
.
commit
|
commitdiff
|
tree
2010-09-28
David van der Spoe
l
Re-a
d
ded g_kinetics to src
/
tools/Makefile
.
am
commit
|
commitdiff
|
tree
2010-09-25
David va
n
der Spoel
A
d
ded sof
t
w
a
r
e-r
e
lated quote
commit
|
commitdiff
|
tree
2010-09-24
D
a
vid van
d
er Spoel
U
pdated to reflec
t
bug
557
.
commit
|
commitdiff
|
tree
2010-09-20
Da
v
i
d
van
d
er Spoel
Merge branch 'release-4-5-patch
e
s' of git@gi
t
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
David van der Spoel
Fixe
d
bug http://bugzill
a
.
gromacs
.
o
r
g/
s
h
o
w_bug
.
cgi
.
.
.
commit
|
commitdiff
|
tree
2010-09-16
David van der Spoel
Corrected nam
e
of one o
f
the develo
p
ers lis
t
ed
in hea
d
er
.
commit
|
commitdiff
|
tree
2010-09-14
David
van
d
er Spoe
l
Fixe
d
b
u
g 553 by checking whether an atom n
a
me
i
s longer
.
.
.
commit
|
commitdiff
|
tree
2010-09-12
Dav
i
d
v
an de
r
Spoel
F
i
xed
demo
t
o work with new
p
d
b
2g
m
x th
a
t requires tw
o
.
.
.
commit
|
commitdiff
|
tree
2010-08-25
D
avid van der
Spoel
Made genrestr
-
constr
t
o p
r
oduc
e
co
n
straints of
t
y
p
e
.
.
.
commit
|
commitdiff
|
tree
2010-08-22
David
v
a
n
der
S
poel
Fix
e
d bug 4
1
7
.
commit
|
commitdiff
|
tree
2010-08-19
David va
n
der Spoel
Fixe
s
mo
r
e mis
e
ry in f
u
nction ski
p
str, where p
o
inters
.
.
.
commit
|
commitdiff
|
tree
2010-08-19
David van der S
p
oel
A
d
d
e
d two missing inc
l
ude files
.
Fixed horrib
l
e
c
o
d
ing
.
.
.
commit
|
commitdiff
|
tree
2010-08-04
David van der
Spoe
l
Fixed reuse of variable as t
e
mp variable befo
r
e pri
n
ting
.
.
.
commit
|
commitdiff
|
tree
2010-08-03
David van
de
r
Spoel
Fixed
bug 487 ac
c
o
rd
i
ng t
o
pr
o
vi
d
ed patch
.
commit
|
commitdiff
|
tree
2010-08-03
Davi
d
van der Sp
o
e
l
Fixed documentation text according to bugz
i
lla 486
commit
|
commitdiff
|
tree
2010-08-01
David van
d
er
S
poe
l
Merge branch 're
l
ease-4-
5
-p
a
tches' of git
.
gromacs
.
or
g
.
.
.
commit
|
commitdiff
|
tree
2010-08-01
David van der Spoel
Mov
e
d pdb2to
p
.
h
f
rom src/kernel to include to a
l
l
o
w
.
.
.
commit
|
commitdiff
|
tree
2010-07-31
David va
n
d
er Spoel
Ren
a
m
e
d
typenam
e
to my
_
typena
m
e
in index
.
c since typename
.
.
.
commit
|
commitdiff
|
tree
2010-07-15
D
a
vid van der Spoel
Fix
e
d compila
t
ion is
s
ue corres
p
ondin
g
to b
u
g
468
commit
|
commitdiff
|
tree
2010-07-14
David
van d
e
r Spoel
Fixed
b
ug 467 r
e
alti
n
g to pdb2gmx output of the
water
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
David van
d
er Spoel
Added cit
a
tion for s
c
attering
f
actors
.
Used i
n
g
_rdf
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
David van der Spoel
Added more atoms t
o
the scattering
f
actor dat
a
file
.
commit
|
commitdiff
|
tree
2010-07-14
Davi
d
va
n
de
r
S
poel
Fixed bug
4
62
.
pdb2gmx should now prod
u
ce the
c
o
rrect
.
.
.
commit
|
commitdiff
|
tree
2010-07-13
David
v
an der Spo
e
l
Fixed bug 466 by co
m
menting out the offending
lines
.
.
.
commit
|
commitdiff
|
tree
2010-07-12
David van der Sp
o
el
Merge branch 'mas
t
er' of git@git
.
g
r
om
a
cs
.
org
:
gromacs
commit
|
commitdiff
|
tree
2010-07-12
David v
a
n
d
er Spoel
Added initialization
of
pbc struct in
genborn
.
c
.
commit
|
commitdiff
|
tree
2010-07-09
David
van
d
er
S
poel
Added initialization
of pbc s
t
ructur
e
before
calc_gb_forces
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
David v
a
n der
Spoel
Merge branch 'mas
t
er' o
f
git
.
grom
a
cs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-08
David
va
n
d
er Spoel
Added bondedtypes section to rtp fi
l
es
.
It m
i
ght be
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
David van der
Spoel
Remov
e
d
possib
l
e
S
EGVs in
rmpbc in
c
ase ePBC
=
N
o
.
commit
|
commitdiff
|
tree
2010-07-08
David van der Spoel
M
erg
e
branch 'mas
t
er' of git
.
gromacs
.
org
:
gr
o
mac
s
commit
|
commitdiff
|
tree
2010-07-07
David
van der Spoel
M
e
rg
e
branch
'
master' of gi
t
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-07
D
a
vid van der Spoel
Fixed miserable bug
i
n
commrec
.
h where an int
array
.
.
.
commit
|
commitdiff
|
tree
2010-07-06
David
v
an de
r
Spoel
F
ixed
b
u
g in gmx_sumf_comm where
a
double arra
y
w
as
.
.
.
commit
|
commitdiff
|
tree
2010-07-05
David van der Spoel
Merge b
r
anch 'master' of git
.
g
r
omacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-05
David v
a
n der Sp
o
el
Merge branch 'master' of git
.
g
r
omacs
.
org:
g
romacs
commit
|
commitdiff
|
tree
2010-07-05
David va
n
d
e
r Spoel
Added sfactor
.
dat to the insta
l
l
ation ta
r
gets in shar
e
.
.
.
commit
|
commitdiff
|
tree
2010-07-03
Da
v
id
v
a
n d
e
r Spoel
Fixed include state
m
e
n
ts such
t
hat dou
b
le
precision
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
David van der
Sp
o
el
M
e
rge branch 'master' of
g
it
.
gr
o
macs
.
org:gromac
s
commit
|
commitdiff
|
tree
2010-07-02
D
av
i
d va
n
der
S
poel
Made removing p
b
c non-static
.
This affect
s
m
a
ny an
a
lysis
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
David
v
an der Spoel
Merg
e
branch 'maste
r
'
of gi
t
.
gromacs
.
org
:
gr
o
ma
c
s
commit
|
commitdiff
|
tree
2010-07-02
David van der Spoel
F
ixed
bug http://
b
ug
z
i
l
l
a
.
g
romacs
.
org/show_bug
.
cgi
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
David van der Spoel
Fixed
http://b
u
g
z
illa
.
gromacs
.
or
g
/show_
b
ug
.
cgi?id=4
5
7
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
D
avi
d
van der
Spoel
Merge bra
n
ch
'master
'
of git
.
g
romacs
.
org:gr
o
m
a
cs
commit
|
commitdiff
|
tree
2010-06-30
David van der Spoel
Fixed bug in
b-factors
output by g_confrms
.
They
w
ere
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
D
av
i
d van
d
er Spoe
l
A
dd
e
d missing
a
rgument step to
trotter_update
.
How
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David van
d
e
r Spoel
Mer
g
e
b
ranch
'master' of gi
t
.
gr
o
macs
.
o
r
g:grom
a
cs
commit
|
commitdiff
|
tree
2010-06-27
David van der Spo
e
l
Updated CMakeL
i
sts
.
txt i
n
ngmx direc
t
ory to excl
u
de
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
Da
v
id van
d
er
S
poel
Fixed many is
s
ues reg
a
rding to compil
a
tion wit
h
C+
.
.
.
commit
|
commitdiff
|
tree
2010-06-18
David van der Spoel
Fi
x
ed Makef
i
le
.
am le
a
d
i
ng to wa
r
n
ings
.
commit
|
commitdiff
|
tree
2010-06-14
D
a
vid van der Spoel
Fixed make_edi
.
c
commit
|
commitdiff
|
tree
2010-06-14
David van der S
p
oel
Merge branch 'maste
r
' of git
.
groma
c
s
.
o
rg:gromac
s
commit
|
commitdiff
|
tree
2010-06-14
David
van der Spoel
Added mo
r
e fix
e
s
in co
m
ment texts, ge
n
e
r
o
usly pr
o
vided
.
.
.
commit
|
commitdiff
|
tree
2010-06-12
David
va
n
der Spoel
Fixed
a
l
ot of spelling errors in comme
n
t
s
a
nd do
c
umenta
t
ion
.
.
.
commit
|
commitdiff
|
tree
2010-06-11
David van der
S
poel
Merge bran
c
h 'mas
t
er' of git
.
gr
o
macs
.
o
rg
:
gromac
s
commit
|
commitdiff
|
tree
2010-06-11
Da
v
id
van der Spo
e
l
Fi
x
ed f
o
rce f
i
eld files for A
T
P in o
r
der to clear bu
g
commit
|
commitdiff
|
tree
2010-06-10
D
a
vid van de
r
Spoel
M
erge branch 'ma
s
ter' of git
.
g
romacs
.
o
r
g:grom
a
cs
commit
|
commitdiff
|
tree
2010-06-10
David van
d
e
r
Spoel
Mad
e
legend more
o
r
less work in
g
_chi
.
Don
'
t know
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David
van de
r
Spoel
Fixed SEGV in g_ch
i
as describ
e
d in bug
430
.
commit
|
commitdiff
|
tree
2010-06-10
David van der
S
poel
A
d
ded o
p
tion -nopbc
t
o g_rm
s
dis
t
in o
r
der to fix
commit
|
commitdiff
|
tree
2010-06-10
David van de
r
Spoel
Pedantic change in the che
c
k wh
e
ther a
fi
l
en
a
m
e
is
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
Davi
d
van der Spoel
Renamed some pr
o
gram
s
to
follow th
e
g_ doctrine: luck
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van der
Spoe
l
Cleaned up and rename
d
files in ngmx directory to be
t
ter
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van de
r
Spoel
Renamed some files in a round
a
bout way to
a
dhere
t
o
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
D
a
vid va
n
d
er Spoel
Removed a
v
e
r
age
.
c, t
h
at functionality is no
w
in g_analyze
.
commit
|
commitdiff
|
tree
2010-06-10
David van
d
er Spoel
F
ixed
s
t
r
a
nge typo in gmx_dih
.
c
commit
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commitdiff
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tree
2010-06-06
David van
d
e
r
S
poel
Moved
warnin
g
me
s
sage in a
d
d_at
o
m
t
yp
e
to
b
e
p
rinted
.
.
.
commit
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commitdiff
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tree
2010-06-03
Davi
d
van
der Spoel
Made x2top (very) sligh
t
l
y
functional
again
.
Still
.
.
.
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