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Made printing in check_multi_init conditional, depending on whether the
2010-11-18
David van
d
er
S
p
o
el
Made p
r
i
n
ting in
c
heck_multi_
i
nit conditional,
d
epending
.
.
.
commit
|
commitdiff
|
tree
2010-11-02
David van der Spoel
Fixed b
u
g
6
08 by thro
w
ing a
fatal er
r
o
r in grompp
.
commit
|
commitdiff
|
tree
2010-10-28
David v
a
n der Spoel
Merge
branch 'rel
e
ase-4-
5
-patches
'
of git
.
grom
a
cs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-10-08
D
a
v
id va
n
der Spoel
Merge branch 'release-4-
5
-patches'
of git
.
gro
m
ac
s
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-10-07
Da
v
id van der Spoel
Fixed
compilation issues with C99 compatibility
.
commit
|
commitdiff
|
tree
2010-10-07
David v
a
n de
r
Spo
e
l
Fi
x
es and small ad
d
itions to g_wham, due to
Jochen
.
.
.
commit
|
commitdiff
|
tree
2010-09-28
D
a
vid van der Spo
e
l
Re-adde
d
g_
k
i
netics to
s
rc/tool
s
/Mak
e
file
.
am
commit
|
commitdiff
|
tree
2010-09-25
Dav
i
d van der Spoel
A
d
d
ed sof
t
ware-rela
t
ed
q
uote
commit
|
commitdiff
|
tree
2010-09-24
David van der Spoel
U
pdat
e
d to
r
e
flect b
u
g 557
.
commit
|
commitdiff
|
tree
2010-09-20
David van der Spoe
l
M
erge branch 'rel
e
ase-4-5-
p
atches' of git@git
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
Davi
d
van d
e
r Spoel
Fixed
bug h
t
tp://bugzilla
.
gromacs
.
org/show_bug
.
cgi
.
.
.
commit
|
commitdiff
|
tree
2010-09-16
Da
v
id van der
Spoel
C
o
rr
e
cte
d
name o
f
one of the developers listed in header
.
commit
|
commitdiff
|
tree
2010-09-14
Da
v
i
d
v
an der Spoel
Fixed bug 553 by checking whether an atom n
a
me is longer
.
.
.
commit
|
commitdiff
|
tree
2010-09-12
David van der Spoel
Fixe
d
demo
t
o wo
r
k wi
t
h new
p
db2
g
m
x
that
r
equires two
.
.
.
commit
|
commitdiff
|
tree
2010-08-25
David v
a
n
d
er S
p
o
el
M
a
d
e genre
s
tr -constr to produce const
r
a
i
n
t
s
of type
.
.
.
commit
|
commitdiff
|
tree
2010-08-22
David v
a
n der Spoel
Fixe
d
bug 417
.
commit
|
commitdiff
|
tree
2010-08-19
David v
a
n
der S
p
oel
Fixes more
m
i
sery i
n
fu
n
c
t
i
on skipstr, w
h
ere po
i
nters
.
.
.
commit
|
commitdiff
|
tree
2010-08-19
David va
n
der Spoel
Add
e
d two miss
i
ng
in
c
lude files
.
Fixed horrible c
o
ding
.
.
.
commit
|
commitdiff
|
tree
2010-08-04
David va
n
der Spoel
Fixed reuse of variabl
e
as
t
emp variable bef
o
re p
r
int
i
ng
.
.
.
commit
|
commitdiff
|
tree
2010-08-03
David van der
Spoel
Fixed bug 487 according
t
o provided patch
.
commit
|
commitdiff
|
tree
2010-08-03
David van d
e
r
S
p
oel
Fixe
d
do
c
umentation text according to bu
g
z
illa 486
commit
|
commitdiff
|
tree
2010-08-01
David va
n
d
er Spoel
Merge branch 'rel
e
ase-4-5
-
patches' of git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-01
David van
d
er
S
poel
Moved pdb2top
.
h from
src/kernel
to
include to allow
.
.
.
commit
|
commitdiff
|
tree
2010-07-31
David van de
r
Sp
o
el
Rename
d
t
ypename
t
o my_type
n
ame in index
.
c since typename
.
.
.
commit
|
commitdiff
|
tree
2010-07-15
D
a
vid
v
an der Spoel
F
ixed compilation issue correspond
i
ng to bu
g
468
commit
|
commitdiff
|
tree
2010-07-14
Davi
d
van der Spo
e
l
F
i
xed bug
467 re
a
lting to pd
b
2g
m
x output of the
wa
t
e
r
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
David van
der
S
poel
Added
c
ita
t
io
n
for sc
a
ttering f
a
ct
o
rs
.
Used in g_rdf
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
Davi
d
va
n
der Spoel
Added m
o
r
e
at
o
ms to th
e
sc
a
t
t
e
r
ing
facto
r
data file
.
commit
|
commitdiff
|
tree
2010-07-14
Dav
i
d
v
an der Spoel
Fixed bug 462
.
p
d
b
2gmx should now prod
u
ce the cor
r
ect
.
.
.
commit
|
commitdiff
|
tree
2010-07-13
David van der
Spoel
Fi
x
ed bug 466
by comme
n
ti
n
g out the offe
n
ding lines
.
.
.
commit
|
commitdiff
|
tree
2010-07-12
Davi
d
van der Spoel
Me
r
ge branch 'm
a
ster'
of git@git
.
gromacs
.
org:
g
romacs
commit
|
commitdiff
|
tree
2010-07-12
David v
a
n
der Spoel
A
dd
e
d
initialization of pb
c
struct
in gen
b
orn
.
c
.
commit
|
commitdiff
|
tree
2010-07-09
Dav
i
d
van der Spoel
Added i
n
i
tialization o
f
p
b
c
structure before calc_gb_forc
e
s
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
Davi
d
van der Spoel
Merge br
a
nch
'
ma
s
ter
'
of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-08
Davi
d
van de
r
Spoel
Added bondedtyp
e
s
sec
t
i
on to rtp files
.
I
t might be
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
Dav
i
d van der
Spoel
Removed
p
ossi
b
l
e SEG
V
s in rmpbc in case ePBC = No
.
commit
|
commitdiff
|
tree
2010-07-08
D
avid van d
e
r Spoel
Merge branch 'ma
s
ter' of git
.
g
r
omacs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2010-07-07
D
avid van der Spoel
Merge branch 'master
'
of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-07
David van
der Sp
o
el
Fixed miserable bug in
commr
e
c
.
h where an int array
.
.
.
commit
|
commitdiff
|
tree
2010-07-06
David v
a
n der Spoel
Fixed bug in
gmx_sumf
_
comm where
a
double array was
.
.
.
commit
|
commitdiff
|
tree
2010-07-05
David va
n
der Spoel
Me
r
g
e
br
a
n
ch 'master' of g
i
t
.
g
r
omac
s
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2010-07-05
David van
d
er Spoel
Merge branc
h
'maste
r
'
o
f
g
it
.
gr
o
macs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-07-05
D
a
vid van der
Spoel
A
dded sfactor
.
dat
t
o the insta
l
lation targets in share
.
.
.
commit
|
commitdiff
|
tree
2010-07-03
Davi
d
v
an der Spoel
Fixed include stat
e
ments suc
h
that d
o
uble precision
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
David van der
Spoel
Mer
g
e
bra
n
ch 'master' of git
.
g
rom
a
cs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-02
D
a
vid van de
r
Spoel
Mad
e
removing pbc non-static
.
This aff
e
c
ts many analysis
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
D
avid
van d
e
r S
p
oel
Merge branch 'mast
e
r'
o
f git
.
gromacs
.
org:groma
c
s
commit
|
commitdiff
|
tree
2010-07-02
David
v
an der S
p
oel
Fixed bug http
:
//bugzilla
.
gr
o
m
acs
.
org/s
h
o
w
_
b
ug
.
c
gi
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
David van
d
er
Spoel
Fixed http://bu
g
zilla
.
gromacs
.
or
g
/show_bug
.
cgi?i
d
=4
5
7
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
David van der Sp
o
el
Merge b
r
a
nch 'master
'
of
git
.
gromacs
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2010-06-30
David
van der Spoel
Fixed bug in b-fac
t
ors ou
t
put by g_confrms
.
T
h
ey w
e
re
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
Dav
i
d van de
r
Sp
o
el
Add
e
d miss
i
ng argu
m
e
nt step to
tr
o
tt
e
r_update
.
How
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David van der Spoel
M
erge
b
ra
n
ch '
m
aster'
o
f gi
t
.
g
r
omacs
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2010-06-27
David van der Spoel
Updated
C
MakeLists
.
txt
in ngmx directory to exclude
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David
van
d
e
r
Spoel
Fixed many issues regarding to compil
a
tion wit
h
C+
.
.
.
commit
|
commitdiff
|
tree
2010-06-18
David van
d
er
S
poel
F
ix
e
d M
a
k
e
file
.
am leading to warnings
.
commit
|
commitdiff
|
tree
2010-06-14
Da
v
id van der Spoel
Fixed make_edi
.
c
commit
|
commitdiff
|
tree
2010-06-14
David v
a
n der Sp
o
el
Merge br
a
nc
h
'
m
a
s
t
e
r
' of gi
t
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-14
Dav
i
d
van der Spoel
Add
e
d more fixes in comme
n
t texts, generously provide
d
.
.
.
commit
|
commitdiff
|
tree
2010-06-12
David van der Spoe
l
Fix
e
d a lot of spelling error
s
in com
m
e
n
ts
and docume
n
t
a
t
ion
.
.
.
commit
|
commitdiff
|
tree
2010-06-11
David van d
e
r
S
poel
Merge
b
ranch
'mast
e
r' of g
i
t
.
gromac
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-11
David van
der Spoel
F
ixed
f
orce field f
i
l
e
s
for ATP
i
n ord
e
r to clear bug
commit
|
commitdiff
|
tree
2010-06-10
David v
a
n der Spoel
Mer
g
e br
a
nch 'master'
of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-10
David va
n
der Spo
e
l
M
ade legend more
or less work
i
n
g_chi
.
D
o
n't know
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van der
S
poel
F
i
x
ed SEGV
in
g_chi as described
i
n bug 430
.
commit
|
commitdiff
|
tree
2010-06-10
Davi
d
van de
r
Spoel
Added option -nopbc to g_rmsdist i
n
order t
o
fix
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
Pedantic change in the c
h
eck whether a f
i
lename is
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David va
n
der
Spoel
Renamed so
m
e pr
o
grams t
o
follow the g_ doctrine:
luck
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
D
a
vid van der Spoel
Cleaned up and renamed file
s
in n
g
mx
d
irectory to be
t
te
r
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
Davi
d
van der Spoel
Renamed
som
e
files in a ro
u
nd
a
bout way t
o
adh
e
re to
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
D
a
vid
v
an der Spoel
Removed ave
r
ag
e
.
c, that func
t
ionali
t
y is now in g
_
analy
z
e
.
commit
|
commitdiff
|
tree
2010-06-10
David van der
S
poe
l
Fixed stran
g
e typo in gmx_dih
.
c
commit
|
commitdiff
|
tree
2010-06-06
David
v
an
d
er
Spoel
Moved wa
r
ning m
e
s
s
age i
n
a
d
d_atomtyp
e
to be printed
.
.
.
commit
|
commitdiff
|
tree
2010-06-03
David va
n
der Sp
o
el
Made x2to
p
(v
e
r
y) slightly func
t
ional
a
gain
.
Still
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
D
a
vi
d
v
an
der Spoel
C
hanged erro
r
message for
settl
e
problems, such that
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoel
Adde
d
e
x
plicit
a
n
g
le in ACE decla
r
ation in g
r
o
m
acs
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van
d
er Spoel
Fixed type in
g
mx_morph
.
c: e
f
TRO
->
efTRX which lead
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van
der Spoel
F
ixed bug 3
9
6
.
In fact
it
wa
s
alr
e
ady fixed partly
.
commit
|
commitdiff
|
tree
2010-06-02
D
avid van der Sp
o
el
Fixed
b
ug 401
by imp
l
ementing t
h
e
p
roposed patch that
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David
van der Spoel
Fixe
d
bug 381 by adding
th
e
number of the first atom
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David
v
an der Sp
o
el
Fi
x
ed bug 349
.
The fi
l
e made
w
ith th
e
-vis option
ha
s
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David
v
an der Spoel
M
erge b
r
anch 'master' of g
i
t
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-02
David
va
n
der Spoel
Removed option CA
N
_DT fr
o
m g_msd, sinc
e
it cannot handle
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der S
p
oel
Increased buffer
s
iz
e
for reading in a wh
o
le
f
ile at
.
.
.
commit
|
commitdiff
|
tree
2010-05-25
D
a
vid van der S
p
o
el
M
erge branch '
m
aster'
o
f git
.
g
rom
a
cs
.
o
rg:groma
c
s
commit
|
commitdiff
|
tree
2010-05-25
David van
der
Spoel
Added one more!
commit
|
commitdiff
|
tree
2010-05-24
D
a
v
i
d van der Spoel
Removed C++ style com
m
ents in mdrun
.
commit
|
commitdiff
|
tree
2010-05-21
Davi
d
van der Spoel
Fixed compilation warnings and r
e
moved
s
purious
C+
.
.
.
commit
|
commitdiff
|
tree
2010-05-21
Da
v
id van der Spo
e
l
Added
1
commit
|
commitdiff
|
tree
2010-05-20
David van der Sp
o
e
l
Made g_a
n
alyze compile again, bu
t
ot link yet
.
commit
|
commitdiff
|
tree
2010-05-19
D
a
vid van
der
S
poel
Merge branch 'ma
s
t
e
r' o
f
git
.
gromacs
.
or
g
:g
r
omacs
commit
|
commitdiff
|
tree
2010-05-19
David van der S
p
oel
Added c
h
e
ck in read
_
pdb for e
x
istenc
e
of t_r
e
s
info
.
.
.
commit
|
commitdiff
|
tree
2010-05-18
D
avid
va
n
der Spoel
Added a cool quo
t
e, and remove
d
two comma's in ope
n
mp
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David va
n
der Spoel
M
e
rge branc
h
'
master' of git
.
grom
a
cs
.
org:gromac
s
commit
|
commitdiff
|
tree
2010-05-16
Dav
i
d va
n
der Spoel
F
i
xed s
c
a
t
t
ering function
c
ode
in g_rdf
.
A
new fi
l
e
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
D
avid van der Spoel
Ad
d
ed
multi
r
e
gression analysis to g_
a
nalyze
.
See info
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David v
a
n
d
er
Spoel
Fixed compil
a
ti
o
n issue in
geminate
.
c due to no
n
-defined
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
D
avid
v
an der Spo
e
l
Merge b
r
a
nc
h
'master'
o
f g
i
t@git
.
gr
o
macs
.
org:gromacs
commit
|
commitdiff
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tree
2010-05-12
Davi
d
van der Spoel
Merge bran
c
h 'master' of git
.
gro
m
acs
.
org
:
gromacs
commit
|
commitdiff
|
tree
2010-05-12
Dav
i
d van
d
er Spoel
D
e
lted two more su
p
erfluous files
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