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Made printing in check_multi_init conditional, depending on whether the
2010-11-18
David van der S
p
oel
M
ade printing in check_
m
ulti_init
co
n
ditiona
l
, depending
.
.
.
commit
|
commitdiff
|
tree
2010-11-02
David van der Spoel
Fixed b
u
g 608
b
y t
h
r
o
wing
a
f
a
tal error in g
r
ompp
.
commit
|
commitdiff
|
tree
2010-10-28
Davi
d
van der
S
poel
Merge branch 'release-4-5-patches' of git
.
gromac
s
.
o
r
g
.
.
.
commit
|
commitdiff
|
tree
2010-10-08
David van der S
p
oel
Me
r
ge branch 'release-4-5-pa
t
c
h
es' of gi
t
.
gromacs
.
o
r
g
.
.
.
commit
|
commitdiff
|
tree
2010-10-07
David
v
a
n der Spoel
Fixed compil
a
tion issues
with
C99 compa
t
ibility
.
commit
|
commitdiff
|
tree
2010-10-07
David v
a
n d
e
r Spo
e
l
Fixes and
s
mall additions t
o
g_wham, due
t
o Jochen
.
.
.
commit
|
commitdiff
|
tree
2010-09-28
David van der Spo
e
l
Re
-
added g_kinet
i
cs to src/tools/Makefi
l
e
.
a
m
commit
|
commitdiff
|
tree
2010-09-25
David v
a
n d
e
r Spoel
Adde
d
software-
r
elated quote
commit
|
commitdiff
|
tree
2010-09-24
Davi
d
van
der Sp
o
el
Upda
t
ed to reflect
b
ug
5
57
.
commit
|
commitdiff
|
tree
2010-09-20
Dav
i
d van d
e
r Spoel
Merge
branch
'releas
e
-4
-
5-patch
e
s' of g
i
t@git
.
g
romacs
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
David v
a
n
d
e
r
Spoe
l
Fixed bug http://bugzilla
.
gromacs
.
org/show_bug
.
c
gi
.
.
.
commit
|
commitdiff
|
tree
2010-09-16
David van der Spoel
Corrected
na
m
e o
f
one of
the developers listed in h
e
ad
e
r
.
commit
|
commitdiff
|
tree
2010-09-14
D
avid
v
an der Spoel
Fixed b
u
g 553 by checking whether an atom name is
longer
.
.
.
commit
|
commitdiff
|
tree
2010-09-12
Da
v
id
v
an der Spoel
Fixed demo to work with new
p
db2gmx that
r
equires two
.
.
.
commit
|
commitdiff
|
tree
2010-08-25
D
a
vid van
der Spoel
Made
genr
e
str -constr to produce c
o
nstraints of type
.
.
.
commit
|
commitdiff
|
tree
2010-08-22
David v
a
n der Sp
o
el
Fixe
d
bug 417
.
commit
|
commitdiff
|
tree
2010-08-19
Dav
i
d
van
der
S
p
o
e
l
Fixes more misery i
n
function ski
p
st
r
, where
p
ointers
.
.
.
commit
|
commitdiff
|
tree
2010-08-19
D
a
vid van der Spo
e
l
A
dded two missing in
c
lude files
.
Fixed
horrible coding
.
.
.
commit
|
commitdiff
|
tree
2010-08-04
Da
v
id
v
a
n der Spoel
Fixed reus
e
of vari
a
ble a
s
t
e
mp va
r
iable bef
o
re
p
rinti
n
g
.
.
.
commit
|
commitdiff
|
tree
2010-08-03
David
van der
S
poel
Fixed
b
ug 487
a
ccording
to
p
r
o
vid
e
d patch
.
commit
|
commitdiff
|
tree
2010-08-03
David van der Spoe
l
F
ixed documentati
o
n te
x
t acc
o
rding to bugzilla 486
commit
|
commitdiff
|
tree
2010-08-01
David van der Spoel
Merge branch 'release-4-5-patches' of git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-01
Davi
d
van der Sp
o
el
Moved pd
b
2
t
op
.
h from s
r
c/kerne
l
to incl
u
de to allow
.
.
.
commit
|
commitdiff
|
tree
2010-07-31
D
a
v
id v
a
n
der Spoel
Renamed type
n
ame to my_typ
e
name in index
.
c sin
c
e typenam
e
.
.
.
commit
|
commitdiff
|
tree
2010-07-15
D
a
vid
van der Spoel
Fixed compilation
issue co
r
responding to
b
ug 468
commit
|
commitdiff
|
tree
2010-07-14
David van d
e
r S
p
oel
Fixed bug 46
7
rea
l
ting to pdb2
g
mx output of the
w
ater
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
D
avid
van der S
p
o
e
l
Added citation f
o
r
sca
t
tering factors
.
Used in g_
r
df
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
Dav
i
d v
a
n der Spoel
Add
e
d m
o
re atoms to the scatteri
n
g fac
t
or d
a
ta file
.
commit
|
commitdiff
|
tree
2010-07-14
D
a
vid van der Spoel
Fi
x
ed bug 462
.
pdb2gmx should now produce th
e
correct
.
.
.
commit
|
commitdiff
|
tree
2010-07-13
Dav
i
d
van der Spoel
Fix
e
d bug 466 by com
m
e
n
ting out
the of
f
ending lines
.
.
.
commit
|
commitdiff
|
tree
2010-07-12
D
av
i
d van der S
p
oel
Merg
e
bra
n
ch 'master' of
gi
t
@git
.
g
r
omacs
.
org:gr
o
mac
s
commit
|
commitdiff
|
tree
2010-07-12
David van
d
er Spoel
Add
e
d
initializat
i
on of pb
c
s
t
ruct i
n
genborn
.
c
.
commit
|
commitdiff
|
tree
2010-07-09
David van der
Spoel
Added
init
i
a
l
ization
of
pbc
s
t
ructure before ca
l
c_gb_forc
e
s
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
David van de
r
Spoel
Merge bra
n
ch 'master' of
g
it
.
gromacs
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2010-07-08
David
v
an
d
er Spoel
Ad
d
ed bondedtypes se
c
tion to rtp
file
s
.
I
t m
i
gh
t
be
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
David van der Spoel
Rem
o
ved pos
s
ible SEGVs
i
n rmpbc in case eP
B
C = No
.
commit
|
commitdiff
|
tree
2010-07-08
David van der Spoel
M
e
rge branch
'master' of
git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-07
Davi
d
van der
S
poel
Merge b
r
a
n
c
h
'mas
t
e
r
' of git
.
gro
m
acs
.
o
rg
:
gromacs
commit
|
commitdiff
|
tree
2010-07-07
David van der
S
poel
Fix
e
d miserable bug in commrec
.
h
w
here an int array
.
.
.
commit
|
commitdiff
|
tree
2010-07-06
D
a
vid
v
an
der S
p
oe
l
F
ixed bug in gmx_
s
umf_c
o
mm where a
doub
l
e
array was
.
.
.
commit
|
commitdiff
|
tree
2010-07-05
Dav
i
d v
a
n d
e
r
Spoel
M
e
rge branch '
m
as
t
e
r
' of git
.
groma
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-05
David van der Sp
o
el
Me
r
g
e bran
c
h
'
m
aste
r
' of git
.
g
r
o
macs
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2010-07-05
Da
v
id
v
an
d
er Spoel
Adde
d
sfactor
.
dat
to
t
he instal
l
ati
o
n targets in
share
.
.
.
commit
|
commitdiff
|
tree
2010-07-03
D
avid van der Sp
o
el
Fixe
d
i
n
clu
d
e st
a
te
m
ents such th
a
t double precision
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
David
v
an der Spo
e
l
Merge br
a
nch 'master' of git
.
gromacs
.
o
r
g:grom
a
cs
commit
|
commitdiff
|
tree
2010-07-02
David v
a
n
d
er Spoel
Ma
d
e
removing p
b
c non-st
a
tic
.
This a
f
fects many an
a
lysis
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
Da
v
id van
der
Spo
e
l
Merge
b
ranch
'mast
e
r' of
g
it
.
g
r
omacs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-07-02
David
v
an der Spoel
Fixed b
u
g http://bugzilla
.
groma
c
s
.
org/show_
b
ug
.
c
g
i
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
D
a
vid van
der Spoel
Fixed http://bugzilla
.
gromacs
.
org/s
h
ow_bug
.
c
g
i?id=4
5
7
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
David v
a
n der
S
poel
M
e
rge branch 'maste
r
' of git
.
g
r
omac
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-30
Da
v
id
van
der Sp
o
el
F
i
x
ed
bug in b-fact
o
rs output by g_confrms
.
Th
e
y we
r
e
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David van der Spoe
l
Add
e
d
mi
s
si
n
g argument step to trotter_upda
t
e
.
How
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David v
a
n der S
p
oel
Merge branch 'master
'
o
f
g
it
.
groma
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-27
Dav
i
d van de
r
S
po
e
l
Updated
C
MakeLi
s
ts
.
t
xt i
n
ngm
x
directory to exc
l
ude
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David v
a
n der Spoe
l
Fixed
m
any issu
e
s re
g
arding t
o
compilation w
i
th C+
.
.
.
commit
|
commitdiff
|
tree
2010-06-18
David van
der
Spoel
Fixed Makefile
.
am lea
d
ing t
o
warnings
.
commit
|
commitdiff
|
tree
2010-06-14
David va
n
der Spoel
Fix
e
d
m
ake_edi
.
c
commit
|
commitdiff
|
tree
2010-06-14
D
a
vi
d
van der Spoel
Merg
e
branch 'mas
t
e
r
' of git
.
groma
c
s
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2010-06-14
David v
a
n
d
e
r
Spoel
Adde
d
more
fix
e
s in co
m
m
ent
texts, gener
o
usly
p
rovided
.
.
.
commit
|
commitdiff
|
tree
2010-06-12
Dav
i
d va
n
der Spoel
Fixe
d
a lot
o
f s
p
elling errors in
c
omments and d
o
cum
e
nt
a
tion
.
.
.
commit
|
commitdiff
|
tree
2010-06-11
Da
v
i
d
va
n
der
S
poel
M
erg
e
branch 'mas
t
er' of
g
it
.
groma
c
s
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2010-06-11
David van de
r
S
p
o
e
l
F
i
xed
fo
r
ce field
fi
l
es for ATP
i
n
o
r
d
er to clear
b
ug
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
Merge branch 'master'
o
f git
.
grom
a
cs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-10
David
v
an der Spoel
Made
l
egend more or less work
in g_chi
.
Don'
t
know
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David v
a
n de
r
Spoel
Fixed S
E
GV in g_chi as
d
e
s
cribed in bug 430
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Sp
o
el
Added opti
o
n -nopb
c
t
o
g
_rm
s
dist in order to
f
ix
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
Pe
d
a
n
t
i
c c
h
ange in the check whet
h
er a
f
ilename is
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
R
e
named som
e
p
rograms to follow the g_ d
o
ctrine
:
luck
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
Dav
i
d
v
an der Spoel
Cleaned up and renamed
f
i
l
e
s i
n
ngmx
d
irectory
to better
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
Dav
i
d van
der Spoel
Renamed
s
ome files in a roundabo
u
t w
a
y t
o
adhe
r
e to
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David v
a
n d
e
r
Sp
o
el
R
emo
v
ed ave
r
ag
e
.
c, that
f
unctionality is no
w
in g
_
analy
z
e
.
commit
|
commitdiff
|
tree
2010-06-10
David van de
r
S
p
oel
F
ix
e
d
s
trange typo in gmx_dih
.
c
commit
|
commitdiff
|
tree
2010-06-06
David
van der Spoel
M
o
ved war
n
ing message in
a
d
d
_at
o
mtype to be printe
d
.
.
.
commit
|
commitdiff
|
tree
2010-06-03
David van der S
p
oe
l
Made x2top (very
)
slightly functional a
g
a
in
.
Still
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van
der Spoe
l
Changed error message for se
t
tl
e
prob
l
ems
,
such th
a
t
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
Dav
i
d
van der Spoel
Added expl
i
cit angl
e
in ACE decla
r
ati
o
n
i
n
g
r
o
macs
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
D
avid van der Spoel
F
ixed type in
g
mx_morph
.
c
:
efTRO -> efT
R
X which lead
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van
der Spoel
F
i
xed bug 3
9
6
.
In
f
a
ct i
t
was alrea
d
y fixed partly
.
commit
|
commitdiff
|
tree
2010-06-02
Da
v
id van der Spoel
F
ixed bu
g
401
b
y impleme
n
ting the proposed
p
atch that
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David v
a
n d
e
r Spoel
Fixed b
u
g 381 by adding the number of the first atom
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoel
Fi
x
e
d
bug 349
.
The file m
a
de with the -v
i
s option
has
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David v
a
n der Spo
e
l
Merge bra
n
ch 'master' o
f
g
it
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-02
David van
d
er Spoel
Re
m
oved option CA
N
_DT
f
rom g_
m
sd,
s
ince it cannot
h
andle
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoel
Increa
s
ed buf
f
er size for reading in a whole fi
l
e
a
t
.
.
.
commit
|
commitdiff
|
tree
2010-05-25
David
van
d
er
S
poel
Merge
branc
h
'master' of git
.
gro
m
acs
.
o
r
g:grom
a
c
s
commit
|
commitdiff
|
tree
2010-05-25
David van
der Spoel
A
d
ded one more!
commit
|
commitdiff
|
tree
2010-05-24
D
a
vid
v
an
d
er Spoel
Re
m
o
v
ed C
+
+ style c
o
mment
s
i
n mdrun
.
commit
|
commitdiff
|
tree
2010-05-21
D
a
vid van
d
e
r
Spoel
Fixed c
o
mpil
a
tion warnings and
r
emo
v
ed
s
p
u
rious C+
.
.
.
commit
|
commitdiff
|
tree
2010-05-21
Da
v
id
van der Spoel
Added 1
commit
|
commitdiff
|
tree
2010-05-20
David van der
Spoel
M
ade g_ana
l
yze c
o
mp
i
le
again, but
ot link yet
.
commit
|
commitdiff
|
tree
2010-05-19
David v
a
n
der Spo
e
l
Mer
g
e branch '
m
as
t
er' of gi
t
.
gromacs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2010-05-19
David van der S
p
oel
Added
c
heck in read_
p
db for existence of t_resinfo
.
.
.
commit
|
commitdiff
|
tree
2010-05-18
Da
v
i
d
van der Spoel
Added a cool
q
uote, and r
e
mo
v
ed two
c
om
m
a's in openmp
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
D
avid van der
S
p
o
el
Mer
g
e branch 'master' of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-16
D
a
vid
van der Spoel
Fixed scattering
function code in g_rdf
.
A new file
.
.
.
commit
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commitdiff
|
tree
2010-05-16
David v
a
n der
Spoel
Add
e
d mult
i
r
egr
e
s
sion ana
l
ysis t
o
g_analyze
.
See in
f
o
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
Da
v
id van der Spoel
Fixed compilat
i
on issue in geminate
.
c due to non-define
d
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
D
avi
d
van der Spoel
Merge br
a
nch 'maste
r
' of gi
t
@
g
it
.
gromacs
.
or
g
:grom
a
cs
commit
|
commitdiff
|
tree
2010-05-12
Davi
d
v
an
d
er Spoel
Mer
g
e branc
h
'
master' o
f
git
.
gromacs
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2010-05-12
Da
v
i
d van der Sp
o
el
Del
t
ed two
m
o
r
e superfluous files
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