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Added two missing include files. Fixed horrible coding errors in function ltrim....
2010-08-19
Da
v
id va
n
der Spoel
Added two missing include
f
iles
.
Fixed horribl
e
coding
.
.
.
commit
|
commitdiff
|
tree
2010-08-04
D
avid van der
S
poel
Fixed r
e
use of variab
l
e as
temp vari
a
ble
b
ef
o
re
p
rinting
.
.
.
commit
|
commitdiff
|
tree
2010-08-03
Da
v
id van
d
e
r Spoel
Fixed bug 487 acc
o
r
ding to pr
o
vided p
a
tch
.
commit
|
commitdiff
|
tree
2010-08-03
D
a
v
i
d van d
e
r Spoel
Fixed doc
u
m
e
nta
t
ion text a
c
cord
i
ng to bugzilla
4
86
commit
|
commitdiff
|
tree
2010-08-01
D
avi
d
van
der Spoel
Merge bran
c
h
'
rele
a
se-4-5-patches' of gi
t
.
gromacs
.
o
r
g
.
.
.
commit
|
commitdiff
|
tree
2010-08-01
David
v
an der Spoel
Moved
pdb2top
.
h
from s
r
c/kernel t
o
include to
allow
.
.
.
commit
|
commitdiff
|
tree
2010-07-31
David van der Spoel
R
e
n
a
med ty
p
ename to my_typename in
i
ndex
.
c si
n
ce
typename
.
.
.
commit
|
commitdiff
|
tree
2010-07-15
D
a
vid van der Spoel
Fixed
c
ompilation issue corresponding to bug 468
commit
|
commitdiff
|
tree
2010-07-14
David van der Spoel
F
ixed bug 467 realting
to pdb2gmx output of
t
h
e water
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
D
avid van der Spoel
A
d
ded
cita
t
ion for scatteri
n
g fact
o
rs
.
Used
i
n g
_
rd
f
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
D
avid van d
e
r S
p
oe
l
Added more atoms
t
o t
h
e sca
t
tering factor
data file
.
commit
|
commitdiff
|
tree
2010-07-14
David v
a
n
d
e
r
Spoel
Fixed bug
462
.
pd
b
2gmx should now prod
u
c
e
the corre
c
t
.
.
.
commit
|
commitdiff
|
tree
2010-07-13
D
avid van der Spoel
F
i
x
ed
bug 466 by commenting out the offendi
n
g lines
.
.
.
commit
|
commitdiff
|
tree
2010-07-12
David
van der
S
p
oel
M
e
rge
b
ranc
h
'master
'
of gi
t
@
g
it
.
gr
o
macs
.
org:groma
c
s
commit
|
commitdiff
|
tree
2010-07-12
David
van der Spoel
Added
initial
i
zation of
pbc struct in genborn
.
c
.
commit
|
commitdiff
|
tree
2010-07-09
David van der Spoel
Add
e
d initi
a
lization of
p
bc structure before c
a
lc_gb_forces
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
David van der
Spoel
Merg
e
bra
n
ch
'
master' of git
.
gromacs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-07-08
David va
n
der S
p
oel
A
dded bondedt
y
pes sectio
n
to
rtp file
s
.
It mig
h
t b
e
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
David van
d
er Spoel
Remove
d
possible SEGV
s
in rmpbc i
n
case ePB
C
= No
.
commit
|
commitdiff
|
tree
2010-07-08
David va
n
de
r
Spoel
Merge branch 'm
a
ster' of git
.
gromacs
.
o
r
g
:gromac
s
commit
|
commitdiff
|
tree
2010-07-07
David van der Sp
o
el
Mer
g
e
branch 'maste
r
' of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-07
David van
d
er Spoel
Fixed miserable bug in comm
r
ec
.
h where an int array
.
.
.
commit
|
commitdiff
|
tree
2010-07-06
David van der Spo
e
l
F
i
x
ed bug in gmx_su
m
f_
c
omm where
a
dou
b
le array was
.
.
.
commit
|
commitdiff
|
tree
2010-07-05
Da
v
i
d
v
a
n der Spoel
Mer
g
e
b
ranch 'master' of g
i
t
.
gromacs
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2010-07-05
David van der Spoel
Merge branch 'ma
s
ter' of g
i
t
.
g
r
omacs
.
org:groma
c
s
commit
|
commitdiff
|
tree
2010-07-05
D
avi
d
van de
r
Spo
e
l
Added sfa
c
tor
.
dat to the insta
l
lation targe
t
s in sha
r
e
.
.
.
commit
|
commitdiff
|
tree
2010-07-03
David van
der Spoel
Fi
x
ed
include stat
e
ments such
that doub
l
e precis
i
o
n
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
David
van de
r
Spoel
Mer
g
e
bra
n
ch
'
master
'
of
g
it
.
gromacs
.
org:
g
romacs
commit
|
commitdiff
|
tree
2010-07-02
David
va
n
d
er Spoel
Made removi
n
g pbc
n
on-stati
c
.
T
h
is
a
ff
e
cts
m
any a
n
alysis
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
David van der S
p
o
e
l
Merge
branch 'ma
s
ter' of g
i
t
.
gr
o
macs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-02
Davi
d
van
d
er Spoel
Fixed bug http://bugzill
a
.
g
romacs
.
org/show_bug
.
cg
i
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
David van der Spo
e
l
F
i
x
ed http:
/
/bugzilla
.
g
romacs
.
org/s
h
o
w
_
bug
.
cgi?id=457
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
David van d
e
r
S
poe
l
Merge branch 'master' of git
.
g
r
omacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-30
David
van der Spoel
Fi
x
ed bug
i
n b-factors outpu
t
by g_conf
r
ms
.
They
w
ere
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
Da
v
id van der
S
poel
Added missing ar
g
ument st
e
p to trotter_update
.
How
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David va
n
der Spoel
Merg
e
b
r
anch 'm
a
ster' of git
.
gromac
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-27
David
v
an der Spo
e
l
U
p
dated CMakeLists
.
txt in n
g
mx directory to
exclude
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David van der
S
poel
F
i
xed many is
s
ues regar
d
ing to compilati
o
n
with C+
.
.
.
commit
|
commitdiff
|
tree
2010-06-18
Davi
d
van
d
e
r Spo
e
l
Fixed
M
akefile
.
am leading to
w
arning
s
.
commit
|
commitdiff
|
tree
2010-06-14
Davi
d
van
der Spoel
Fixed
ma
k
e_edi
.
c
commit
|
commitdiff
|
tree
2010-06-14
D
a
vid
v
an der Spoel
Merge
branch 'master'
of git
.
g
romacs
.
org:
g
romacs
commit
|
commitdiff
|
tree
2010-06-14
David van d
e
r Spoel
Added
more
fixes i
n
comme
n
t texts, generously provided
.
.
.
commit
|
commitdiff
|
tree
2010-06-12
D
a
vid van d
e
r
S
poel
Fixed a
l
ot of spell
i
ng errors in comments and do
c
umen
t
ation
.
.
.
commit
|
commitdiff
|
tree
2010-06-11
Davi
d
van der Spoel
Merge branch 'ma
s
ter' of git
.
g
rom
a
cs
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2010-06-11
David v
a
n der Spoel
Fixed force field
files
f
or ATP
i
n o
r
der
to
c
lear bug
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
Merge branch
'master' of git
.
gromacs
.
org:gro
m
a
cs
commit
|
commitdiff
|
tree
2010-06-10
Da
v
id van der S
p
o
el
Made legend more or les
s
work in g_c
h
i
.
Don't kn
o
w
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
Fixed SEGV in g
_
chi
as d
e
s
cribed in bug 430
.
commit
|
commitdiff
|
tree
2010-06-10
David van
d
er Sp
o
e
l
Added option -nopbc t
o
g
_
rmsd
i
st in order to fix
commit
|
commitdiff
|
tree
2010-06-10
Dav
i
d van der Spoel
P
e
danti
c
change in the check whethe
r
a
filena
m
e i
s
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Spo
e
l
Re
n
am
e
d s
o
m
e
p
r
ogram
s
to follow the g_
do
c
t
r
i
n
e: luck
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
D
avid van d
e
r
S
poel
C
l
eaned up and renamed fil
e
s in ngmx direct
o
ry
t
o
b
etter
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
D
a
vid van der Spoel
Renam
e
d som
e
f
iles in a roundabo
u
t way to ad
h
e
r
e to
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van
der Spoel
Rem
o
ved average
.
c, t
h
a
t
fu
n
ctiona
l
i
ty i
s
now i
n
g
_
an
a
lyze
.
commit
|
commitdiff
|
tree
2010-06-10
Davi
d
van der
Spoel
Fixed
s
trange ty
p
o in gmx_dih
.
c
commit
|
commitdiff
|
tree
2010-06-06
David van
der Spo
e
l
Moved warning mess
a
ge in add_
a
t
omty
p
e to be printed
.
.
.
commit
|
commitdiff
|
tree
2010-06-03
David van der Spoel
Made x
2
top (v
e
r
y)
slightly fun
c
t
i
o
na
l
again
.
S
till
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
Dav
i
d
van der Spoel
Ch
a
nged e
r
r
o
r messa
g
e for settl
e
prob
l
ems, su
c
h that
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David v
a
n
der Spoe
l
Added explicit an
g
l
e in ACE
declaration
i
n
gro
m
acs
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
Davi
d
van der Spoe
l
Fixed type
in gmx_morph
.
c: efTRO -> efTRX wh
i
c
h
l
e
ad
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der
Spoel
Fixed bug 396
.
In fact it
w
as already fixed
p
artly
.
commit
|
commitdiff
|
tree
2010-06-02
Davi
d
v
a
n der Spoel
Fix
e
d bug 401 by imp
l
e
m
entin
g
t
h
e
pro
p
ose
d
p
a
tch that
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
Dav
i
d van der Spoel
Fi
x
e
d
b
u
g 381 by
adding the numbe
r
o
f the
first a
t
om
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spo
e
l
Fixed b
u
g
3
49
.
The file
m
ad
e
wit
h
the -
v
is option has
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoel
Merge branch 'm
a
ster
'
of git
.
gromacs
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2010-06-02
David van der S
p
o
e
l
Removed
o
ption CAN_DT from
g_msd, since it cann
o
t
han
d
le
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoel
I
n
cre
a
sed
b
uffer
s
iz
e
for reading in a whole
fil
e
at
.
.
.
commit
|
commitdiff
|
tree
2010-05-25
David v
a
n
der
Spoel
M
erge branch 'master' of
g
i
t
.
gromacs
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2010-05-25
Davi
d
van d
e
r Spoel
Add
e
d
o
ne mo
r
e!
commit
|
commitdiff
|
tree
2010-05-24
Davi
d
van
der Spoel
Re
m
oved C++ style
com
m
ents in mdrun
.
commit
|
commitdiff
|
tree
2010-05-21
D
a
vid
v
a
n
d
er S
p
oe
l
Fixed compilation warnings
a
n
d
r
em
o
ved spuriou
s
C+
.
.
.
commit
|
commitdiff
|
tree
2010-05-21
David van der
Spoel
Added
1
commit
|
commitdiff
|
tree
2010-05-20
David van
d
er
Spoel
Made g_analyze compil
e
again
,
bu
t
ot link yet
.
commit
|
commitdiff
|
tree
2010-05-19
David van
d
e
r Spoel
Merge branch
'master' of git
.
gromacs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2010-05-19
David v
a
n der Spoel
Add
e
d check
in read_pdb for exi
s
tence
of t
_
resin
f
o
.
.
.
commit
|
commitdiff
|
tree
2010-05-18
David van der Spoe
l
Added
a
cool quote, a
n
d removed
two comma'
s
in o
p
e
n
mp
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David v
a
n der Spoel
Merge branch 'ma
s
te
r
' of git
.
grom
a
cs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2010-05-16
David van der Spo
e
l
Fi
x
ed scattering function code i
n
g_
r
df
.
A new file
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
D
a
vid
v
an der Sp
o
el
Added mu
l
ti
r
egression analysis to g_analyze
.
See info
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
D
avid van der
S
p
oel
Fixed
comp
i
lation i
s
sue in geminate
.
c due to non-define
d
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David van der Spo
e
l
M
erg
e
bra
n
ch
'master' of gi
t
@git
.
g
r
omacs
.
org:grom
a
c
s
commit
|
commitdiff
|
tree
2010-05-12
David van der S
p
o
e
l
Merg
e
b
r
an
c
h 'm
a
ster' of g
i
t
.
grom
a
cs
.
org
:
g
r
omacs
commit
|
commitdiff
|
tree
2010-05-12
David va
n
de
r
Spoel
Delted two more s
u
p
erfluous files
commit
|
commitdiff
|
tree
2010-05-11
David
va
n
der Spoel
C
l
eaned up in t
o
p
directo
r
y
.
Mov
e
d a few old itp files
.
.
.
commit
|
commitdiff
|
tree
2010-05-11
Davi
d
van
der Spoel
Moved ph
o
sphat
e
f
iles
i
nto gmx
.
f
f
di
r
ecto
r
y
.
commit
|
commitdiff
|
tree
2010-05-11
D
avid v
a
n der Spoel
Move
d
p
r
opanol itp
file top opls
a
a
.
ff, remov
e
d
two
.
.
.
commit
|
commitdiff
|
tree
2010-05-02
David van
der Spoel
Merge
b
ra
n
ch 'master' of git@g
i
t
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-04-30
David v
a
n der Spoe
l
Added o
n
e
commit
|
commitdiff
|
tree
2010-04-26
Davi
d
va
n
der
S
poel
Made histo
g
ramming slightly mor
e
flexible
.
Us
e
d
i
n
.
.
.
commit
|
commitdiff
|
tree
2010-04-12
D
a
v
id
v
a
n d
e
r Spoel
Merg
e
bran
c
h 'master'
o
f git@git
.
gromacs
.
org
:
gromacs
commit
|
commitdiff
|
tree
2010-04-12
D
a
vid van der Spoel
Changed the output o
f
topology files
t
o in
c
lude
th
e
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
David van
der Spoel
Merge
branch 'mas
t
er' of git@git
.
gro
m
acs
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2010-04-06
David
van
d
er Spo
e
l
Ad
d
ed statement to s
e
t rtp to
N
ULL
.
commit
|
commitdiff
|
tree
2010-04-06
D
avid van der Spoel
Revert "Adde
d
a
r
g
u
m
ent
rtpname to t_atoms_set_resinf
o
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
D
avid van der Spoel
Adde
d
a
r
gume
n
t rtpname to t_atoms_se
t
_
r
esinfo
to avoid
.
.
.
commit
|
commitdiff
|
tree
2010-04-04
David van
der Spoel
A
d
ded one
.
commit
|
commitdiff
|
tree
2010-04-04
David van
der Spoel
Merg
e
branch 'ma
s
ter' of git
.
gromacs
.
org:grom
a
c
s
commit
|
commitdiff
|
tree
2010-03-31
David van der
S
poe
l
Added one
commit
|
commitdiff
|
tree
2010-03-12
D
a
vid
v
an der Spo
e
l
M
erge bran
c
h
'master' of
git
.
g
r
omacs
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2010-03-12
D
a
vi
d
van der Spoel
Added flush a
f
t
e
r writ
i
n
g to
d
ebug file
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|
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