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Added more atoms to the scattering factor data file.
2010-07-14
David v
a
n der Spoel
A
d
d
ed
more atoms to the scat
t
erin
g
fa
c
tor data file
.
commit
|
commitdiff
|
tree
2010-07-14
David van der Spoel
Fixed bug 462
.
pdb2g
m
x should now p
r
oduc
e
the corre
c
t
.
.
.
commit
|
commitdiff
|
tree
2010-07-13
D
a
vid
v
an der Spoel
Fixed
b
ug 466 by commenti
n
g o
u
t the offend
i
ng lin
e
s
.
.
.
commit
|
commitdiff
|
tree
2010-07-12
David v
a
n
d
e
r Spoel
M
er
g
e branc
h
'
m
aster' of git@g
i
t
.
g
r
omacs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2010-07-12
Da
v
id
v
an der Spoel
Added initialization of pbc struct in g
e
nbo
r
n
.
c
.
commit
|
commitdiff
|
tree
2010-07-09
Da
v
id van der Spoel
Add
e
d ini
t
ialization of
p
bc structur
e
before ca
l
c
_
gb_forces
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
David va
n
der Spoe
l
Merge branch 'master'
o
f
g
it
.
g
ro
m
acs
.
o
r
g:gr
o
macs
commit
|
commitdiff
|
tree
2010-07-08
David v
a
n der Spoel
A
d
ded bondedtypes sect
i
on to
rtp f
i
les
.
It might be
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
D
a
vid van der
S
p
o
el
Removed possible SEGVs in rmpbc i
n
case
e
PBC = No
.
commit
|
commitdiff
|
tree
2010-07-08
D
av
i
d van der Spoel
Mer
g
e branch 'ma
s
ter' of git
.
gro
m
a
cs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-07
D
avid va
n
d
e
r Sp
o
el
Me
r
ge b
r
a
n
ch 'master' of git
.
gro
m
acs
.
org:grom
a
c
s
commit
|
commitdiff
|
tree
2010-07-07
Davi
d
van der
Spoel
Fixed miserabl
e
bug in commr
e
c
.
h where an int array
.
.
.
commit
|
commitdiff
|
tree
2010-07-06
David van de
r
S
p
o
e
l
Fi
x
ed bug in gmx
_
sumf
_
comm where
a dou
b
le a
r
r
a
y
was
.
.
.
commit
|
commitdiff
|
tree
2010-07-05
David v
a
n
d
e
r
Spoel
M
erg
e
branch 'mas
t
e
r
' o
f
git
.
gr
o
macs
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2010-07-05
Dav
i
d van der Spoel
Merge b
r
an
c
h 'master' of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-05
D
a
vid van
d
er Spoel
Added sfactor
.
d
a
t
to
t
he in
s
tallation targets
i
n share
.
.
.
commit
|
commitdiff
|
tree
2010-07-03
David van der Spoel
Fixed incl
u
de statements such that double
p
re
c
i
s
ion
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
David van der Spoel
Merge branch 'm
a
s
ter' of
git
.
gromac
s
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-07-02
David v
a
n
d
e
r S
p
oel
M
a
d
e removing
pbc non-static
.
Thi
s
a
ffects
m
any
a
nalysis
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
David van der Spoel
M
e
rge bra
n
ch 'mas
t
er' of git
.
gromacs
.
o
r
g:
g
romacs
commit
|
commitdiff
|
tree
2010-07-02
David van
d
e
r Sp
o
el
Fix
e
d
bug h
t
tp://bug
z
illa
.
gromacs
.
org/sho
w
_bug
.
cgi
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
Dav
i
d
v
an der Spoel
Fixed
http://bugzilla
.
gromacs
.
org
/
show_bug
.
cgi?id=457
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
David
van der Spo
e
l
Merge
b
r
a
nch 'master' of gi
t
.
gro
m
acs
.
o
r
g:gromac
s
commit
|
commitdiff
|
tree
2010-06-30
David van der Spoel
F
ix
e
d bu
g
in
b
-f
a
c
t
o
rs
output by g_confrms
.
They were
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David
van der Spoel
Added missing argumen
t
step to trot
t
er
_
up
d
ate
.
How
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
D
a
v
id v
a
n
der Spoel
Merge branch 'master' of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-27
David van der
S
poel
U
p
d
ated C
M
a
k
e
Lists
.
txt in ngmx directory to exc
l
ude
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David van der Spoel
Fi
x
ed m
a
ny issues
r
egar
d
ing to compilation with C+
.
.
.
commit
|
commitdiff
|
tree
2010-06-18
Dav
i
d van der Spo
e
l
Fixed Makefile
.
am leading to warnings
.
commit
|
commitdiff
|
tree
2010-06-14
David van der
Spoel
Fixed make_
e
d
i
.
c
commit
|
commitdiff
|
tree
2010-06-14
David
van de
r
Spoel
Merge bra
n
c
h
'master'
o
f
git
.
gromacs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-06-14
D
avid van der
Spoel
Added more fi
x
e
s
in
c
omment te
x
ts,
g
e
n
er
o
usly provided
.
.
.
commit
|
commitdiff
|
tree
2010-06-12
David v
a
n
d
er
S
p
oe
l
Fix
e
d a lot of spelling er
r
o
r
s i
n
co
m
ments and documentation
.
.
.
commit
|
commitdiff
|
tree
2010-06-11
David
v
a
n
d
er Spoel
Merge
b
r
anch '
m
aster' of git
.
gro
m
acs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-11
Dav
i
d van der Spoel
Fixed fo
r
ce fi
e
l
d
file
s
for ATP i
n
order to
c
l
ear bug
commit
|
commitdiff
|
tree
2010-06-10
Dav
i
d v
a
n
der
S
po
e
l
Me
r
g
e
branch 'ma
s
ter' of git
.
gromacs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2010-06-10
D
av
i
d
van der Spoel
M
a
de legend more or le
s
s w
o
r
k i
n
g_chi
.
D
on't know
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van d
e
r Spoel
F
i
xe
d
SEGV i
n
g_chi
as
d
escribe
d
in bug 430
.
commit
|
commitdiff
|
tree
2010-06-10
David van
der Spoel
Added option -
n
o
p
bc to
g_rmsdist in order to
fix
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoe
l
P
e
da
n
t
i
c c
h
ange i
n
the che
c
k
w
hether a
filename is
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
D
avid
v
an der
S
poel
Renamed som
e
programs to
f
ollow the
g_ doctrine: luck
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
Davi
d
van der Spoel
Cle
a
ned up
and renamed files in ngmx dire
c
t
o
ry to better
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
Da
v
id van der Sp
o
el
Renamed some files in a
roundabout way
t
o adhere to
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
Re
m
o
v
e
d
average
.
c, that fu
n
ctionality
is
n
ow in g_
a
nalyze
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Sp
o
el
Fixed strange
typo in gmx_dih
.
c
commit
|
commitdiff
|
tree
2010-06-06
David va
n
der Spoel
Moved war
n
in
g
m
essage
in add_at
o
m
t
y
pe to b
e
print
e
d
.
.
.
commit
|
commitdiff
|
tree
2010-06-03
David va
n
der Spoel
Made
x2
t
op (very) slightly functi
o
nal
again
.
S
t
i
l
l
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
D
a
v
i
d va
n
der Spo
e
l
Changed error message for settle problems, such that
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
D
avid van der Spo
e
l
Added exp
l
icit angle in ACE declarat
i
on
in grom
a
cs
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van
der Spoel
Fixed type in
gmx
_
mor
p
h
.
c: efTRO
-
> e
f
T
R
X wh
i
ch
l
ead
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
Da
v
id van der
S
poel
Fixe
d
bug 396
.
In
f
a
ct it was alre
a
dy fix
e
d partly
.
commit
|
commitdiff
|
tree
2010-06-02
David v
a
n der Spoel
Fixed b
u
g
401 by im
p
lementing the proposed pa
t
ch that
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van
d
er Spoel
Fixed bug 381 by adding the number of
the
first
a
t
om
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David
v
an der
Spoel
Fixed b
u
g 349
.
T
h
e file made with the -vis option
h
a
s
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David
v
an der Spoel
Merge bran
c
h 'm
a
ste
r
' of git
.
gromacs
.
org
:
g
romacs
commit
|
commitdiff
|
tree
2010-06-02
Dav
i
d
v
an d
e
r Spoel
Removed option
C
A
N_D
T
f
rom g_msd, si
n
ce it cannot handle
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van d
e
r Spoel
Inc
r
eased buffer size for readin
g
i
n a
whole file at
.
.
.
commit
|
commitdiff
|
tree
2010-05-25
David va
n
der Spoel
M
e
r
g
e branch 'ma
s
t
e
r' of git
.
groma
c
s
.
org:gr
o
m
a
c
s
commit
|
commitdiff
|
tree
2010-05-25
David v
a
n
d
er S
p
oel
Ad
d
e
d
one more!
commit
|
commitdiff
|
tree
2010-05-24
David van der Spoel
Removed C++ s
t
yle comments in mdrun
.
commit
|
commitdiff
|
tree
2010-05-21
David v
a
n der Spoe
l
Fixed compilatio
n
warnings a
n
d removed spurious C+
.
.
.
commit
|
commitdiff
|
tree
2010-05-21
David
v
a
n der Spoel
Added 1
commit
|
commitdiff
|
tree
2010-05-20
D
avid v
a
n der Spoel
M
ade g_anal
y
ze c
o
mpile again, but
o
t link y
e
t
.
commit
|
commitdiff
|
tree
2010-05-19
David van der Sp
o
el
M
e
rge
b
ranch 'mas
t
e
r' o
f
g
i
t
.
g
roma
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-19
D
a
v
id van der Spoel
Added check in read_pdb for
existenc
e
of t
_
res
i
nfo
.
.
.
commit
|
commitdiff
|
tree
2010-05-18
Davi
d
van der Spoel
Added a cool quote
,
and remov
e
d two comma's in
o
penmp
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
Dav
i
d
van der Spoel
M
er
g
e branch '
m
aster' of gi
t
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-16
David van der Spoe
l
Fix
e
d
scatterin
g
function code in g_rdf
.
A
new
f
ile
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David van der Spoel
A
d
ded
multi
r
egression analysis to
g_analyze
.
See i
n
fo
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David va
n
der Spoel
Fixe
d
compilati
o
n i
s
s
u
e
in geminate
.
c
due to non-defined
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
Davi
d
van der Spoel
M
erge branch 'm
a
s
t
er' o
f
git@git
.
gromacs
.
org
:
grom
a
cs
commit
|
commitdiff
|
tree
2010-05-12
Da
v
id van der
Spoel
Mer
g
e
b
ranch 'm
a
ster' of git
.
grom
a
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-12
David van
d
er Spoel
Delted t
w
o
more superfluous files
commit
|
commitdiff
|
tree
2010-05-11
David
v
an der S
p
o
e
l
Cleaned up
i
n to
p
dir
e
ctory
.
Mo
v
e
d
a few old itp files
.
.
.
commit
|
commitdiff
|
tree
2010-05-11
D
a
vid
v
an der
Spoel
Mo
v
ed phosphate
files i
n
to g
m
x
.
ff direct
o
ry
.
commit
|
commitdiff
|
tree
2010-05-11
David van der
Spoel
M
o
ved pro
p
anol itp file t
o
p
oplsaa
.
ff, re
m
ove
d
two
.
.
.
commit
|
commitdiff
|
tree
2010-05-02
David van
der Spoel
Merg
e
bra
n
ch 'ma
s
te
r
' of
g
it@git
.
g
ro
m
acs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-04-30
David van der Spo
e
l
Added
one
commit
|
commitdiff
|
tree
2010-04-26
D
avi
d
van der
S
po
e
l
Ma
d
e
h
i
stogramming
s
lightly more flexible
.
Used in
.
.
.
commit
|
commitdiff
|
tree
2010-04-12
David van der Spoe
l
Merge branch 'master' of git@g
i
t
.
gromacs
.
org:groma
c
s
commit
|
commitdiff
|
tree
2010-04-12
David van
der Sp
o
el
Change
d
t
he output of
top
o
logy files
to
i
nclude the
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
Davi
d
van de
r
Spoe
l
M
e
r
ge b
r
anch 'm
a
ster' of git@git
.
gromac
s
.
org
:
g
r
omacs
commit
|
commitdiff
|
tree
2010-04-06
David van d
e
r Spoel
A
d
d
ed
statement to set r
t
p
to NUL
L
.
commit
|
commitdiff
|
tree
2010-04-06
Dav
i
d van der Spoel
Revert "A
d
ded ar
g
ument rtpname to t
_
atoms_set_resinfo
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
David van de
r
Spoel
Add
e
d
argument rtpname to t_atoms_
s
et_resinf
o
to avoi
d
.
.
.
commit
|
commitdiff
|
tree
2010-04-04
David van
d
er Spoe
l
A
dded one
.
commit
|
commitdiff
|
tree
2010-04-04
Davi
d
van der Sp
o
el
Merge branc
h
'mast
e
r'
of
g
it
.
gromacs
.
org:gr
o
ma
c
s
commit
|
commitdiff
|
tree
2010-03-31
Da
v
id van der Spoel
Added one
commit
|
commitdiff
|
tree
2010-03-12
D
a
vid van
d
er
S
p
oel
Me
r
ge bra
n
ch 'mas
t
er' of git
.
grom
a
cs
.
org:gromac
s
commit
|
commitdiff
|
tree
2010-03-12
Da
v
id van der Spoel
Added flush
a
f
t
er writing
to
d
e
bug file
commit
|
commitdiff
|
tree
2010-03-11
David van der Sp
o
el
A
d
ed
func
t
ion c
o
py_
t
_atoms, u
p
dated
f
unct
i
on
a
dd_t_atoms
.
.
.
commit
|
commitdiff
|
tree
2010-03-10
Davi
d
van der Spoel
M
erge branch
'master' of git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-03-10
David van der Spoel
Ad
d
ed routin
e
add_t_atoms to
in
c
rease th
e
length of
.
.
.
commit
|
commitdiff
|
tree
2010-02-15
David van der S
p
oel
U
pdated
commit
|
commitdiff
|
tree
2010-02-14
Da
v
i
d van der Spoel
Added
f
u
nction to increas
e
the ar
r
ay sizes in a t_ato
m
s
.
.
.
commit
|
commitdiff
|
tree
2010-02-13
David van der Spoel
Replaced some strcpy by
s
trncpy to avoid overflo
w
s
.
commit
|
commitdiff
|
tree
2010-02-09
David van der Spoel
Me
r
ge branch
'
master'
of git@git
.
g
r
omac
s
.
o
rg:grom
a
cs
commit
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2010-02-09
David van
d
er Spoel
A
d
de
d
an empty line to shar
e
/html/Ma
k
e
f
ile
.
a
m to fo
o
l
.
.
.
commit
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2010-02-06
Davi
d
van der Spoe
l
Fixe
d
htmldir stuff
.
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tree
2010-02-06
David
v
an der
Spoel
Replaced two strcpy by strncpy in
pdbio
.
c to pre
v
e
n
t
.
.
.
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