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Fixed bug 608 by throwing a fatal error in grompp.
2010-11-02
David van der Spoel
Fixed bug 608 by
throwing a
f
a
t
al err
o
r in grompp
.
commit
|
commitdiff
|
tree
2010-10-28
Da
v
id
v
an
d
er Spoel
Merge
b
ranch 'rel
e
a
se-4-5-patches' of
git
.
gro
m
acs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-10-08
David van der
S
poel
Merge branch 'release-4-5-patches' of git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-10-07
David van der Spoel
Fixe
d
compilation issues
with C99
compati
b
ility
.
commit
|
commitdiff
|
tree
2010-10-07
David van der
S
poel
Fixes and small a
d
ditions to
g_w
h
a
m
, d
u
e t
o
Jochen
.
.
.
commit
|
commitdiff
|
tree
2010-09-28
D
avid va
n
der Spoel
Re-added
g
_kinetic
s
t
o s
r
c
/tools/Ma
k
efi
l
e
.
am
commit
|
commitdiff
|
tree
2010-09-25
Dav
i
d
v
an der
S
poel
A
dded so
f
tware-related quot
e
commit
|
commitdiff
|
tree
2010-09-24
D
a
vid van
der Spoel
Up
d
ated to r
e
flec
t
bug 557
.
commit
|
commitdiff
|
tree
2010-09-20
David
van der Spoel
Merg
e
branch 'release-4-5-pa
t
ches' of g
i
t@gi
t
.
gromac
s
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
Dav
i
d van
d
er Spoel
F
i
xed bug h
t
tp://bug
z
i
l
l
a
.
gromacs
.
org/show_bug
.
cg
i
.
.
.
commit
|
commitdiff
|
tree
2010-09-16
David va
n
d
e
r
S
poel
Corrected name of one of the deve
l
opers listed in hea
d
er
.
commit
|
commitdiff
|
tree
2010-09-14
David van der
Spoel
Fixed bug 553 b
y
checking
w
h
ether an at
o
m name is long
e
r
.
.
.
commit
|
commitdiff
|
tree
2010-09-12
Da
v
id
van der Spoel
Fix
e
d demo
t
o work with new pd
b
2gmx t
h
at requires two
.
.
.
commit
|
commitdiff
|
tree
2010-08-25
David van de
r
S
poel
M
a
de ge
n
restr -c
o
nstr t
o
produce co
n
straints of ty
p
e
.
.
.
commit
|
commitdiff
|
tree
2010-08-22
Da
v
id
va
n
der Spoel
Fixed bug 417
.
commit
|
commitdiff
|
tree
2010-08-19
David van der Spoel
F
i
xes m
o
re misery in function skipstr
,
where p
o
inters
.
.
.
commit
|
commitdiff
|
tree
2010-08-19
Davi
d
van
d
er Sp
o
el
Added two missing include files
.
Fixed horrible coding
.
.
.
commit
|
commitdiff
|
tree
2010-08-04
David van
der Spoel
Fixed
re
u
se o
f
variable as
t
emp variable b
e
fore print
i
ng
.
.
.
commit
|
commitdiff
|
tree
2010-08-03
Dav
i
d
van
d
er Spoel
Fi
x
ed bug 487
a
ccording
t
o
provided patch
.
commit
|
commitdiff
|
tree
2010-08-03
David van der Sp
o
e
l
F
i
xed docume
n
tation text according t
o
bugzilla 486
commit
|
commitdiff
|
tree
2010-08-01
David van der
S
poel
Merge br
a
nch 'rele
a
se-4-5-
p
atch
e
s' of git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-01
D
a
vid van d
e
r Sp
o
el
Mo
v
e
d pdb2to
p
.
h from sr
c
/kernel to
i
n
clu
d
e to
allow
.
.
.
commit
|
commitdiff
|
tree
2010-07-31
David van der Spoe
l
R
e
n
amed typename to my_t
y
pename in index
.
c since typename
.
.
.
commit
|
commitdiff
|
tree
2010-07-15
D
a
v
i
d
van der Spoel
Fixed compilation iss
u
e correspo
n
ding to bug 468
commit
|
commitdiff
|
tree
2010-07-14
Da
v
id van der S
p
oel
Fixed
bug
467 realti
n
g
to pdb2gmx output of
t
h
e
water
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
David
va
n
der Spoel
Added citation for scattering factors
.
Used in g_rdf
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
David van der Spoel
Added
m
o
r
e ato
m
s to the scattering fa
c
t
o
r
d
ata file
.
commit
|
commitdiff
|
tree
2010-07-14
Da
v
id van
d
e
r S
p
o
e
l
Fixed bug
462
.
pdb2gmx sh
o
uld now produce the
c
orrec
t
.
.
.
commit
|
commitdiff
|
tree
2010-07-13
David van der Spoel
F
ixed bug 46
6
by
comme
n
ting
o
ut t
h
e o
f
fe
n
d
i
n
g lin
e
s
.
.
.
commit
|
commitdiff
|
tree
2010-07-12
David
v
an der Spoel
Merge branch 'master' of
git@g
i
t
.
gromacs
.
org
:
grom
a
cs
commit
|
commitdiff
|
tree
2010-07-12
David van der
Spoel
Added i
n
itialization of pb
c
struct in genborn
.
c
.
commit
|
commitdiff
|
tree
2010-07-09
D
a
vid van der Spoel
Added initializa
t
i
on o
f
pbc structure b
e
fore ca
l
c_gb_f
o
rces
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
D
avid van der Sp
o
el
Merg
e
branc
h
'master' of git
.
gromacs
.
o
rg:g
r
o
macs
commit
|
commitdiff
|
tree
2010-07-08
David van der Spo
e
l
A
d
ded bondedtypes section t
o
rtp
f
i
les
.
It might
b
e
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
David
van der S
p
o
e
l
Rem
o
v
ed possi
b
le SEGVs in rmpbc
in case ePBC =
No
.
commit
|
commitdiff
|
tree
2010-07-08
D
avid
van der Sp
o
el
Merge
branch 'master'
o
f git
.
g
r
omacs
.
org
:
gromacs
commit
|
commitdiff
|
tree
2010-07-07
David van der Sp
o
e
l
Mer
g
e b
r
anch
'
m
a
s
t
er' of
g
it
.
gromacs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2010-07-07
David van
der Spoel
Fixed miserable b
u
g
in c
o
m
mrec
.
h
w
here an int array
.
.
.
commit
|
commitdiff
|
tree
2010-07-06
David van der Spoel
Fixe
d
bug in gmx_
s
umf_comm where
a
double array was
.
.
.
commit
|
commitdiff
|
tree
2010-07-05
David v
a
n
d
e
r Spoel
M
erge branch 'mas
t
er' of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-05
Dav
i
d van der Spoel
M
e
rge
branch 'mas
t
er' of g
i
t
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-05
D
avid van de
r
S
p
oel
Add
e
d sfactor
.
dat to the
ins
t
allation targe
t
s
in share
.
.
.
commit
|
commitdiff
|
tree
2010-07-03
David van der Spoel
F
i
xed inclu
d
e statements
s
uch
that double precision
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
David van de
r
Spoel
Merg
e
branch 'mast
e
r
'
of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-02
D
avid van
der S
p
o
e
l
Made r
e
moving pbc
n
on-st
a
tic
.
This
a
f
fects man
y
analy
s
i
s
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
David
v
an der Spoel
Merge branch 'master'
o
f
g
it
.
gromacs
.
org:g
r
omac
s
commit
|
commitdiff
|
tree
2010-07-02
David v
a
n der Spoel
Fixed bug http://bugzilla
.
groma
c
s
.
o
rg/show_bug
.
c
g
i
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
Davi
d
van der
Spoel
Fixed ht
t
p://bugzil
l
a
.
groma
c
s
.
org
/
sho
w
_bug
.
cgi?id=457
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
Dav
i
d
v
an
der Spoel
Me
r
ge branch 'master'
o
f git
.
gromacs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2010-06-30
David van der Spoel
Fixed bu
g
in
b-factors out
p
u
t
by g_conf
r
ms
.
They were
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David v
a
n der Sp
o
el
Added missing arg
u
men
t
step
to trotter_update
.
How
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David van der S
p
oe
l
Merge branc
h
'master'
of
g
it
.
gro
m
acs
.
org
:
grom
a
cs
commit
|
commitdiff
|
tree
2010-06-27
D
a
vid van der
S
p
oel
Updated
C
M
a
keLists
.
txt in ngmx direct
o
ry t
o
exc
l
u
d
e
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
Davi
d
van der Spoel
F
ixe
d
m
a
ny i
s
sues regarding
t
o
compil
a
tion
with C+
.
.
.
commit
|
commitdiff
|
tree
2010-06-18
David van der Spoe
l
Fixed Makefile
.
am lea
d
ing to
warn
i
n
g
s
.
commit
|
commitdiff
|
tree
2010-06-14
Dav
i
d
van der Spo
e
l
F
i
x
e
d make_edi
.
c
commit
|
commitdiff
|
tree
2010-06-14
D
avid van der S
p
oel
M
erge
branch 'master' of
git
.
grom
a
cs
.
or
g
:gr
o
ma
c
s
commit
|
commitdiff
|
tree
2010-06-14
David van der Spoe
l
A
dded mor
e
fixes in comment te
x
t
s, generously provided
.
.
.
commit
|
commitdiff
|
tree
2010-06-12
D
a
vid van de
r
Spoel
Fixed a lot
o
f spel
l
ing
e
rrors in comments and documen
t
ation
.
.
.
commit
|
commitdiff
|
tree
2010-06-11
David va
n
de
r
Spoel
Merge bra
n
c
h
'master' of gi
t
.
g
r
omacs
.
org
:
g
r
o
macs
commit
|
commitdiff
|
tree
2010-06-11
David van der
S
p
oel
Fixed
f
orce fie
l
d files for ATP in
o
r
d
er
to clear bug
commit
|
commitdiff
|
tree
2010-06-10
Dav
i
d van der
Spoel
M
e
rge branch 'ma
s
ter' of
git
.
g
r
om
a
cs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2010-06-10
D
a
v
i
d van der Spoel
Made legend mo
r
e or less work in g
_
chi
.
Do
n
't know
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
D
a
vid van
d
er S
p
oel
Fixed
SE
G
V in g_chi
a
s described in
bu
g
430
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
Add
e
d option -nopbc to
g_rmsdist in order to fix
commit
|
commitdiff
|
tree
2010-06-10
David van der Sp
o
el
P
e
dantic change in
th
e
check whether
a
filename is
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van
d
er Spoel
R
ename
d
som
e
programs to fol
l
ow the g_ doct
r
ine: luck
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
Davi
d
va
n
der Sp
o
el
Clea
n
ed
u
p and ren
a
med files in ngm
x
directory to
b
etter
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoe
l
R
e
nam
e
d s
o
me files in a
roun
d
a
b
o
ut
w
ay to a
d
here to
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David
v
a
n
der Spoel
Removed av
e
rage
.
c,
th
a
t function
a
lity is no
w
in
g
_an
a
ly
z
e
.
commit
|
commitdiff
|
tree
2010-06-10
D
avi
d
v
an de
r
S
poel
Fi
x
ed strange typo in gm
x
_di
h
.
c
commit
|
commitdiff
|
tree
2010-06-06
David van der Spoel
Moved warning message in add_atomt
y
pe to be p
r
inted
.
.
.
commit
|
commitdiff
|
tree
2010-06-03
David van der Spoel
Made x2top (
v
ery) sli
g
htly functional again
.
Still
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
Da
v
id van der S
p
o
e
l
Ch
a
nged error
m
essage for s
e
ttle
p
roblems, such
t
hat
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David v
a
n der Spoel
Added explicit angle in ACE
decl
a
ratio
n
in grom
a
cs
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David
v
an der Spoel
Fixed type in g
m
x_morph
.
c: efTR
O
-> efTRX wh
i
ch lead
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van
der Spoel
Fixed
b
ug 3
9
6
.
In fac
t
it w
a
s already fix
e
d partly
.
commit
|
commitdiff
|
tree
2010-06-02
D
a
v
i
d van de
r
Spo
e
l
Fixed bug 401 by impleme
n
tin
g
the propo
s
ed
patch that
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van de
r
Spoel
Fixe
d
bug 381
b
y a
d
ding th
e
number of the f
i
rst
atom
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
Davi
d
van der Spoel
Fixed bu
g
349
.
The file ma
d
e w
i
th the -vis opti
o
n
has
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David va
n
der Spoel
Merge br
a
n
ch 'master'
o
f
git
.
gro
m
acs
.
o
r
g:grom
a
cs
commit
|
commitdiff
|
tree
2010-06-02
David v
a
n der Spo
e
l
Remov
e
d o
p
tion
C
A
N_D
T
fr
o
m g_msd, s
i
nce it cannot
h
andle
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David
van der
Spoel
I
n
creas
e
d
buffer
s
ize for rea
d
ing i
n
a whole
file at
.
.
.
commit
|
commitdiff
|
tree
2010-05-25
D
avid van der Spoel
Merge branch 'master' of g
i
t
.
g
r
omacs
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2010-05-25
David va
n
der Spoel
Added one more!
commit
|
commitdiff
|
tree
2010-05-24
D
a
v
i
d van der Spoel
Removed
C++ style comme
n
ts in mdrun
.
commit
|
commitdiff
|
tree
2010-05-21
D
a
v
id va
n
der Spoe
l
Fixed compilation
warnings and removed spurio
u
s
C+
.
.
.
commit
|
commitdiff
|
tree
2010-05-21
David van der Spoel
Ad
d
ed
1
commit
|
commitdiff
|
tree
2010-05-20
Dav
i
d van der Spoel
Made g_analyze compile again, but ot link
yet
.
commit
|
commitdiff
|
tree
2010-05-19
Da
v
id
v
a
n der Spoel
Mer
g
e branch 'mast
e
r' of git
.
g
romacs
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2010-05-19
David van der Spoel
Added check in rea
d
_pdb for existen
c
e
of
t
_resinfo
.
.
.
commit
|
commitdiff
|
tree
2010-05-18
David van der
S
p
oel
Added a
c
oo
l
quot
e
, and remo
v
ed two comma's in openmp
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David van d
e
r S
p
o
e
l
Merge branch '
m
aster'
of git
.
gromacs
.
org
:
gromacs
commit
|
commitdiff
|
tree
2010-05-16
David v
a
n der
S
poel
F
ixed scatteri
n
g fu
n
ction code in g_rdf
.
A new file
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
Davi
d
van der Spoe
l
Added multi
r
egression anal
y
sis to g_analyz
e
.
See i
n
f
o
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David van der Spoel
Fixed compilation issue
i
n geminate
.
c due to non
-
defined
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David
van der Spoel
Merge branch 'm
a
ster
'
of git@git
.
gromacs
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2010-05-12
David van d
e
r S
p
oel
Merge br
a
nc
h
'master' of git
.
grom
a
c
s
.
org
:
gromac
s
commit
|
commitdiff
|
tree
2010-05-12
Davi
d
van der Spoel
D
e
l
t
e
d
t
wo
more superf
l
uous
f
iles
commit
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commitdiff
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tree
2010-05-11
David v
a
n
der Spoel
Clean
e
d
up in
t
o
p
dire
c
tory
.
Mo
v
ed a few old itp files
.
.
.
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