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Added g_hydorder.1 man page.
2011-04-10
D
a
v
i
d van de
r
Spoel
Added g_hydorder
.
1 man page
.
commit
|
commitdiff
|
tree
2011-04-06
David v
a
n der Spoel
Fixed heade
r
for gmx_conect_init
commit
|
commitdiff
|
tree
2011-04-04
David van der Spoel
New entry
commit
|
commitdiff
|
tree
2011-01-22
David van der Spo
e
l
Fixed bug 67
8
w
hich
was du
e
t
o ca
l
ling
g
mx_fatal withou
t
.
.
.
commit
|
commitdiff
|
tree
2010-12-23
David
van der
Spoe
l
Fixed bu
g
in sta
t
i
stics which did
not a
l
l
ow fitting
.
.
.
commit
|
commitdiff
|
tree
2010-12-11
David van
d
er Sp
o
el
Merge branc
h
'r
e
l
ease-4-5-
p
atches' of git
.
g
r
omacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-12-11
Davi
d
van de
r
Sp
o
el
Added 1 quo
t
e
.
commit
|
commitdiff
|
tree
2010-11-28
David van
d
er Spoel
Fixe
d
bug
z
illa
6
16 about f
o
rmatting in the help text
.
commit
|
commitdiff
|
tree
2010-11-18
David van der
S
po
e
l
M
a
de
p
rinting i
n
check_multi_init conditional
,
dep
e
ndi
n
g
.
.
.
commit
|
commitdiff
|
tree
2010-10-28
D
avid van der S
p
o
e
l
Merge
branch 'rel
e
ase-4-
5
-
p
atches' of
git
.
g
r
o
m
acs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-10-08
David van der Spo
e
l
Merge branch '
r
elease-4-5-
p
at
c
hes' of
git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-09-28
David van der
Spoel
Re-ad
d
ed g_kinetics to src/tools/Makefi
l
e
.
am
commit
|
commitdiff
|
tree
2010-09-24
David van der Sp
o
el
U
pdated
t
o re
f
lect bug 557
.
commit
|
commitdiff
|
tree
2010-09-16
David van der Spoel
Corrected name
o
f
one of
t
he developers listed in header
.
commit
|
commitdiff
|
tree
2010-09-14
David va
n
der Spoel
Fix
e
d bug 55
3
by checking
w
hether an atom name is longer
.
.
.
commit
|
commitdiff
|
tree
2010-09-12
D
a
vid van de
r
Spoe
l
F
ixed de
m
o to work
with new pd
b
2gmx
t
h
a
t
requires
t
wo
.
.
.
commit
|
commitdiff
|
tree
2010-08-25
David van der Spoel
Made gen
r
e
st
r
-constr to
p
roduce
con
s
t
raints o
f
t
y
pe
.
.
.
commit
|
commitdiff
|
tree
2010-08-22
David van der Spoel
Fixed bug 417
.
commit
|
commitdiff
|
tree
2010-08-19
David van der S
p
oel
Fixes m
o
re mi
s
ery in function skipst
r
, wh
e
r
e pointers
.
.
.
commit
|
commitdiff
|
tree
2010-08-19
David van der
S
poel
Added two
m
i
s
sing include f
i
les
.
F
i
xed horr
i
ble coding
.
.
.
commit
|
commitdiff
|
tree
2010-08-04
D
avid van d
e
r
Spoel
Fix
e
d re
u
s
e of
v
ariable as temp variable befo
r
e printin
g
.
.
.
commit
|
commitdiff
|
tree
2010-08-03
David
v
an der Spo
e
l
Fixed bug 48
7
acco
r
d
ing to provided patch
.
commit
|
commitdiff
|
tree
2010-08-03
David van der Spoel
Fixed
d
o
cumenta
t
io
n
text according to bugzilla 486
commit
|
commitdiff
|
tree
2010-08-01
David van der Spoel
Merge branch '
r
elease-
4
-5-pa
t
ch
e
s' of git
.
gr
o
macs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-01
David van der Spoel
Moved pdb2top
.
h from src
/
kernel to
i
n
clude to
a
l
low
.
.
.
commit
|
commitdiff
|
tree
2010-07-31
David va
n
der Spoel
R
e
name
d
typename to my_typenam
e
in
i
nd
e
x
.
c since typename
.
.
.
commit
|
commitdiff
|
tree
2010-07-15
David
v
an der Spoel
Fixed compilation i
s
s
ue corresp
o
ndin
g
to bug 468
commit
|
commitdiff
|
tree
2010-07-13
David van
d
e
r
Spoel
Fix
e
d
bu
g
46
6
by comm
e
nting out the of
f
en
d
ing lines
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
David van d
e
r S
p
oel
Mer
g
e branch 'master' of
g
it
.
gromacs
.
org:groma
c
s
commit
|
commitdiff
|
tree
2010-07-08
D
a
vid van der S
p
oel
Added
bondedt
y
pes section to rtp files
.
It might be
.
.
.
commit
|
commitdiff
|
tree
2010-07-03
D
a
v
i
d va
n
de
r
Spoel
Fixed in
c
l
u
de sta
t
em
e
nts suc
h
that double precision
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
D
avid van der Spo
e
l
Mer
g
e branch 'master' of git
.
gromacs
.
org:groma
c
s
commit
|
commitdiff
|
tree
2010-07-02
David van der S
p
o
el
Made re
m
o
ving pbc
non-static
.
T
h
i
s a
f
fects
m
any
an
a
lysis
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
David van der Spoel
M
e
rge branch 'master' of
git
.
g
romac
s
.
org:gromac
s
commit
|
commitdiff
|
tree
2010-07-02
David van der Spo
e
l
Fixed b
u
g http://bug
z
illa
.
gro
m
acs
.
org/show_b
u
g
.
c
gi
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
David van der Spoel
Fixed ht
t
p://bugzi
l
la
.
gr
o
m
a
cs
.
org/sh
o
w
_
bug
.
cgi?id=457
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
David van d
e
r Spo
e
l
Merge
branch 'mas
t
er' of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-30
D
a
vid
v
an der Spoel
Fixed b
u
g in
b-factors o
u
tput
b
y g_c
o
nfr
m
s
.
They were
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
D
avid van
d
er Spoel
A
dded
missi
n
g a
r
gument step to trott
e
r_update
.
How
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David van
der Spoel
Merge branch
'
m
aster' of git
.
gr
o
macs
.
or
g
:grom
a
cs
commit
|
commitdiff
|
tree
2010-06-27
David van
d
er Spoel
Updated CM
a
keLi
s
ts
.
txt in ngmx
d
irect
o
ry to exc
l
ud
e
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David
van
d
er Spoel
Fi
x
ed many
issues regarding to
compi
l
atio
n
with C+
.
.
.
commit
|
commitdiff
|
tree
2010-06-18
D
av
i
d van
d
er Spoel
Fixed Makefile
.
am leading t
o
warnings
.
commit
|
commitdiff
|
tree
2010-06-14
David van der Spoel
Fixed make_edi
.
c
commit
|
commitdiff
|
tree
2010-06-14
David van
der
S
p
o
e
l
Merge
b
ranch 'master' of gi
t
.
gromacs
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2010-06-14
David van der Spoel
Added
mo
r
e fix
e
s in comment
t
exts, gene
r
ously provided
.
.
.
commit
|
commitdiff
|
tree
2010-06-12
D
a
v
id va
n
der Sp
o
el
Fixed a lot
of sp
e
ll
i
ng er
r
ors in comments a
n
d d
o
cumentation
.
.
.
commit
|
commitdiff
|
tree
2010-06-11
David van der Spoel
Me
r
ge b
r
a
nch 'mas
t
er
'
of git
.
g
r
om
a
cs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-11
Dav
i
d van der Spoel
F
ixed force field files for ATP i
n
order to cl
e
ar bug
commit
|
commitdiff
|
tree
2010-06-10
Da
v
id van der Spoel
M
e
rge bran
c
h
'mast
e
r'
o
f git
.
gromacs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2010-06-10
D
avid van der
Sp
o
el
Made legend more
o
r less
w
ork in g_chi
.
D
on't know
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
D
avid
van
der Spoel
Fixed SEGV i
n
g_chi as d
e
s
c
r
ibed in bug 430
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
Added
o
ption -nopbc to g_r
m
s
dist
i
n order to fix
commit
|
commitdiff
|
tree
2010-06-10
David
v
an
d
er
S
poel
Peda
n
t
i
c
c
ha
n
g
e
in the check whether a filename is
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
Renamed some pro
g
r
a
m
s to
follow th
e
g_
d
octrine
:
luck
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
Cleane
d
up and renamed files in ngmx directory
t
o
better
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van
d
er Spoel
Renamed som
e
files in a
roundabo
u
t way to adhere t
o
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
Davi
d
van der Spo
e
l
Rem
o
v
ed averag
e
.
c
,
that
func
t
ionalit
y
is now i
n
g_a
n
alyz
e
.
commit
|
commitdiff
|
tree
2010-06-10
David van d
e
r Spoel
F
ixe
d
s
t
rang
e
typo in gmx_di
h
.
c
commit
|
commitdiff
|
tree
2010-06-06
Da
v
id van der Spo
e
l
Moved w
a
rning m
e
s
s
age in
add_atomtype to be
prin
t
ed
.
.
.
commit
|
commitdiff
|
tree
2010-06-03
Dav
i
d
v
a
n
der Spoel
M
a
de
x
2top (
v
ery) slig
h
tly functi
o
nal
a
g
a
in
.
Still
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
Davi
d
van der
Spoel
C
h
a
nged erro
r
m
essage for settl
e
problems
,
such that
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoel
Added
e
xplicit angle in ACE declaratio
n
i
n
g
romacs
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David va
n
der Spoel
Fixe
d
type
in
g
mx
_
morph
.
c: e
f
TRO -> efTRX which
l
e
ad
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van
d
e
r Spoel
Fi
x
ed bug 396
.
In f
a
c
t
i
t
w
as alre
a
dy fixed partly
.
commit
|
commitdiff
|
tree
2010-05-25
David van
der Spoel
Merge bra
n
ch
'
m
a
ster' of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-25
David
van
d
er Spoel
A
dded
o
n
e more!
commit
|
commitdiff
|
tree
2010-05-21
Da
v
id van der Spoel
F
ixed
compilation
w
arnings and removed spurious C+
.
.
.
commit
|
commitdiff
|
tree
2010-05-20
David van der Spo
e
l
Made
g_analyze compile
a
gain, but
ot link yet
.
commit
|
commitdiff
|
tree
2010-05-19
Dav
i
d va
n
der
Spoel
Merge branch 'maste
r
'
of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-19
David van der Spoel
Added che
c
k in read_pdb for
exist
e
nce of t_re
s
i
n
fo
.
.
.
commit
|
commitdiff
|
tree
2010-05-18
David
v
a
n d
e
r Sp
o
e
l
A
dded a cool quote, and
r
e
mov
e
d
two comma's in openm
p
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
Davi
d
van
de
r
Spoel
Merge
bra
n
ch 'master'
of git
.
gr
o
macs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-16
David van der Spoe
l
Fixed scatteri
n
g function
code i
n
g_rdf
.
A
n
e
w
f
ile
.
.
.
commit
|
commitdiff
|
tree
2010-04-30
David van der Spoel
A
d
d
e
d one
commit
|
commitdiff
|
tree
2010-04-04
David van de
r
Spoel
Add
e
d o
n
e
.
commit
|
commitdiff
|
tree
2010-04-04
Da
v
id van der Spoel
Merge branch 'master'
o
f git
.
grom
a
cs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-03-12
D
a
vid
van der Spoel
Merge
branch 'master' of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-03-12
David
van der S
p
oel
Added
flush after wr
i
ti
n
g
t
o debug file
commit
|
commitdiff
|
tree
2010-02-14
D
a
vid van der Spo
e
l
Add
e
d function to increase
t
h
e
arra
y
sizes in
a
t_atoms
.
.
.
commit
|
commitdiff
|
tree
2010-02-13
David van der Sp
o
el
R
eplaced so
m
e strcpy b
y
strncpy
t
o avoid overflows
.
commit
|
commitdiff
|
tree
2010-02-06
David van der Spoel
Replaced tw
o
strcpy by strncpy in pdbio
.
c to prevent
.
.
.
commit
|
commitdiff
|
tree
2009-12-14
D
a
vid van der Spoel
Ch
a
nged
a
tom
n
u
m
b
e
r for O
S
(opls_17
9
,
o
pls_180) t
o
8
.
.
.
commit
|
commitdiff
|
tree
2009-12-07
D
avid
v
a
n der Spo
e
l
Me
r
ge branch 'mast
e
r' of git
.
gr
o
macs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-12-07
David
v
an der
Spoe
l
U
pdated
commit
|
commitdiff
|
tree
2009-12-01
David va
n
der Sp
o
el
Added include/vm
d
io
.
h
t
o the installable headers du
e
.
.
.
commit
|
commitdiff
|
tree
2009-11-15
David va
n
der
S
po
e
l
Ad
d
ed check for chdir return value
.
commit
|
commitdiff
|
tree
2009-11-10
D
avid van der Spoel
Added 2!!!
commit
|
commitdiff
|
tree
2009-09-18
Da
v
id van
der Spoel
Added a l
o
t
of help text
commit
|
commitdiff
|
tree
2009-09-18
David
v
a
n der Spo
e
l
R
e
m
o
ved con
f
using
-
-
d
is
a
b
l
e-n
i
ce
commit
|
commitdiff
|
tree
2009-09-18
David van der Spoe
l
Merge branch 'master'
o
f git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-09-18
D
a
vid v
a
n
d
er
S
poel
A
dded
f
unc
t
ionality to change d
i
rectori
e
s and back
.
.
.
commit
|
commitdiff
|
tree
2009-09-18
David van der Spoel
Fix
e
d compila
t
ion is
s
ue
.
commit
|
commitdiff
|
tree
2009-09-15
David van der
S
p
o
el
Made regular histogram
for g_clus
t
ize to represent
.
.
.
commit
|
commitdiff
|
tree
2009-09-14
D
a
vid
v
an der
S
poel
Merge branch 'master'
of
git
.
groma
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2009-09-14
David va
n
der Spoel
M
a
de
s
tatis
t
ics work
w
ith only
1
data point
commit
|
commitdiff
|
tree
2009-08-27
D
a
vid van der S
p
oel
Merge branch 'mas
t
er' of
g
it
.
g
romacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-08-27
David
v
an de
r
Spoel
Made thread st
u
ff optional
commit
|
commitdiff
|
tree
2009-08-27
Davi
d
van der
Spoel
Added missing
f
il
e
na
m
e
commit
|
commitdiff
|
tree
2009-08-26
David van der Spoel
Made
c
ompilable again
commit
|
commitdiff
|
tree
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