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Merge branch 'master' of git.gromacs.org:gromacs
2010-06-11
David van d
e
r Spoel
Merge branch 'master' of g
i
t
.
g
romac
s
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2010-06-11
D
a
vid va
n
de
r
Spoel
Fix
e
d
f
o
r
ce fi
e
ld files
f
or
A
TP in
o
rder to clear bug
commit
|
commitdiff
|
tree
2010-06-10
Davi
d
van d
e
r Spoel
Merge
b
ra
n
ch 'master' of git
.
gromacs
.
org:g
r
omac
s
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
Made
l
egend more or less w
o
rk
i
n
g_chi
.
Do
n
't know
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
Fixed S
E
GV in g_chi as described in bug 430
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
Added
option -nop
b
c
to g_rmsdist in order to
fix
commit
|
commitdiff
|
tree
2010-06-10
David
v
a
n der Spoel
Pedantic change in the
c
heck whether a filename is
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
Davi
d
van d
e
r Spoel
Renamed s
o
me pro
g
ram
s
to f
o
ll
o
w
t
h
e g_ doctrine: luck
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David
v
an
d
er Spoel
Cle
a
ned up and renamed file
s
in ngmx dire
c
tory t
o
better
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
Re
n
amed som
e
files in a
r
ou
n
dabout way to
a
dhere to
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David
van der Spoe
l
Remove
d
av
e
rage
.
c, tha
t
f
u
nctionality i
s
now i
n
g_analy
z
e
.
commit
|
commitdiff
|
tree
2010-06-10
David
van der Spoel
Fixed strange typo in gmx_dih
.
c
commit
|
commitdiff
|
tree
2010-06-06
Davi
d
van der Spoel
Moved warning message in ad
d
_atomtype to be pr
i
nted
.
.
.
commit
|
commitdiff
|
tree
2010-06-03
David van der Spoel
Mad
e
x2top (very) sligh
t
ly func
t
ional again
.
Sti
l
l
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
D
avid van der Spo
e
l
Changed
error message
f
or settle
problems, such that
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
Da
v
id van
d
er Spoel
Added ex
p
licit
an
g
le in ACE de
c
laration in groma
c
s
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David v
a
n der Spoel
Fixed type in gm
x
_morph
.
c: efTRO -
>
efTR
X
which lead
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoel
Fixed bug 396
.
In fact it was al
r
eady
f
i
xe
d
partly
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoel
Fixed
b
u
g 401
by implementing the proposed patch that
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
Dav
i
d
v
an der Spoe
l
Fixed bug 381
b
y adding the number
of the first
a
tom
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoel
F
i
x
ed
b
ug 349
.
The file m
a
de with the -vis
o
p
t
io
n
ha
s
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van
d
er Spoel
Me
r
ge branc
h
'
m
aster' of git
.
gromacs
.
org:
g
romac
s
commit
|
commitdiff
|
tree
2010-06-02
Davi
d
van der
S
p
oel
Remo
v
ed option CAN
_
D
T from g_msd,
sinc
e
it
c
a
n
not handle
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van
d
er Spoel
I
n
cr
e
ased buffer
size f
o
r reading in a
w
hole
file at
.
.
.
commit
|
commitdiff
|
tree
2010-05-25
David v
a
n der Spoe
l
Merge branch 'master' of git
.
gromac
s
.
org:groma
c
s
commit
|
commitdiff
|
tree
2010-05-25
David
v
a
n
der Spoel
Ad
d
ed one mo
r
e!
commit
|
commitdiff
|
tree
2010-05-24
D
a
vid van der Spoel
R
e
m
o
ved C++ style comme
n
ts in
m
drun
.
commit
|
commitdiff
|
tree
2010-05-21
David van
d
e
r
S
p
o
el
Fixed
com
p
ila
t
ion w
a
rni
n
gs
and removed spurious C+
.
.
.
commit
|
commitdiff
|
tree
2010-05-21
D
avid van
d
er
S
p
o
el
Added 1
commit
|
commitdiff
|
tree
2010-05-20
David
van
der Spoel
M
a
de g_anal
y
z
e
compile
a
g
ain, but
ot link yet
.
commit
|
commitdiff
|
tree
2010-05-19
David
van
d
er Spoel
Merge bra
n
ch
'
ma
s
t
e
r
' of git
.
gromacs
.
org:
g
ro
m
a
c
s
commit
|
commitdiff
|
tree
2010-05-19
D
a
vid van de
r
S
p
o
el
Added check
in r
e
ad_pdb for
e
xist
e
nce of t_resin
f
o
.
.
.
commit
|
commitdiff
|
tree
2010-05-18
David van d
e
r Spoel
Added a coo
l
quote, and
removed two com
m
a's in
openmp
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
Davi
d
van der S
p
oel
M
e
rge branch 'm
a
ster' of git
.
gromacs
.
org:
g
romacs
commit
|
commitdiff
|
tree
2010-05-16
David van de
r
Spoel
Fixed scatte
r
i
n
g
funct
i
on code in g_rdf
.
A new file
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David
v
an der Spoel
Added mult
i
regr
e
ssion analysis to g_an
a
lyze
.
See
info
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
Dav
i
d van de
r
Spoel
Fixed c
o
mpilation issue in geminat
e
.
c due to no
n
-defin
e
d
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
Da
v
id van der S
p
oel
Merge branch 'master' of git@git
.
gromacs
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2010-05-12
Da
v
id van der Spoel
Me
r
ge branch 'master' of git
.
gr
o
m
acs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-05-12
David van der
S
p
oel
Delted two more supe
r
fluous files
commit
|
commitdiff
|
tree
2010-05-11
Dav
i
d va
n
der Spoel
Cleaned up in
t
op directory
.
M
o
ve
d
a few old itp
f
i
les
.
.
.
commit
|
commitdiff
|
tree
2010-05-11
David
van der Sp
o
e
l
Move
d
phosphate files in
t
o gmx
.
f
f directo
r
y
.
commit
|
commitdiff
|
tree
2010-05-11
David van der
Spoel
Mo
v
ed
p
ropanol itp file top oplsaa
.
f
f,
r
e
moved two
.
.
.
commit
|
commitdiff
|
tree
2010-05-02
David
v
an der Spoel
Merge bran
c
h 'm
a
ster' of git@git
.
groma
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-04-30
David van der
Spoel
A
d
ded one
commit
|
commitdiff
|
tree
2010-04-26
D
avid van der Spoel
Made histogr
a
mming
s
l
i
ghtly more flexible
.
Used i
n
.
.
.
commit
|
commitdiff
|
tree
2010-04-12
David van der Spoel
M
erge b
r
a
nch 'mas
t
er'
of git
@
g
it
.
g
romacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-04-12
David
va
n
der Spoel
Chan
g
ed th
e
o
u
t
put
of topology files t
o
in
c
lude the
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
David van der Spoel
Merg
e
branch 'm
a
ster' of git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-04-06
David
v
a
n
der Spo
e
l
Adde
d
statement t
o
set rt
p
to
NU
L
L
.
commit
|
commitdiff
|
tree
2010-04-06
D
a
v
i
d
van der Sp
o
el
Re
v
ert "Added argument rtpname
t
o t_atom
s
_
se
t
_resinf
o
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
David van der Sp
o
el
A
d
ded argum
e
nt rtpname t
o
t
_
a
toms_set_resinfo to avoid
.
.
.
commit
|
commitdiff
|
tree
2010-04-04
Da
v
id va
n
der Spoel
Added
o
ne
.
commit
|
commitdiff
|
tree
2010-04-04
David
v
a
n der Spoel
M
erge br
a
nch 'master
'
of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-03-31
D
a
v
i
d van der Spo
e
l
Add
e
d
o
ne
commit
|
commitdiff
|
tree
2010-03-12
David van der Spoel
Merge branch
'
master' of
g
i
t
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-03-12
David van der Spoel
Added
f
lush a
f
ter writing
to deb
u
g
fi
l
e
commit
|
commitdiff
|
tree
2010-03-11
Dav
i
d
van
d
er
S
poe
l
Ad
e
d funct
i
on copy_t_at
o
ms
,
updated functi
o
n add_t_atoms
.
.
.
commit
|
commitdiff
|
tree
2010-03-10
D
a
vi
d
van
d
er Spo
e
l
Merge branch
'
ma
s
ter' of
git@git
.
g
romacs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2010-03-10
David
v
a
n der
S
p
oel
Added routine add_t_at
o
ms to inc
r
e
ase
t
he length of
.
.
.
commit
|
commitdiff
|
tree
2010-02-15
David van der
S
poel
Updated
commit
|
commitdiff
|
tree
2010-02-14
David van d
e
r
Spoe
l
Added
f
unction to
inc
r
ea
s
e the array sizes in
a
t_
a
toms
.
.
.
commit
|
commitdiff
|
tree
2010-02-13
Davi
d
van de
r
Spoe
l
Replace
d
s
ome strcpy by strnc
p
y to avoid overflows
.
commit
|
commitdiff
|
tree
2010-02-09
David van der S
p
oel
Mer
g
e branch
'mast
e
r
' of
git@git
.
gromacs
.
org:
g
r
omac
s
commit
|
commitdiff
|
tree
2010-02-09
David van
d
er Spoel
Added an emp
t
y
line to share/html/M
a
kefil
e
.
am to f
o
o
l
.
.
.
commit
|
commitdiff
|
tree
2010-02-06
David
van
der
S
poel
Fixed ht
m
l
dir st
u
ff
.
commit
|
commitdiff
|
tree
2010-02-06
D
avid
van
d
er
Spoel
Replaced two strcpy by strncp
y
in
p
d
b
io
.
c to p
r
e
v
ent
.
.
.
commit
|
commitdiff
|
tree
2010-02-05
D
a
vid van
der Spoel
Co
n
figure now uses the -
-
htmldir op
t
ion
.
commit
|
commitdiff
|
tree
2010-02-05
David van de
r
Spoel
Configure now uses the --htmldir op
t
ion
.
commit
|
commitdiff
|
tree
2010-02-05
David van
der Spoel
Merge br
a
nc
h
'master' of
g
it
.
g
r
omacs
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2010-02-03
David van der S
p
o
e
l
Re
m
oved FF
.
dat from s
h
are/top/Make
f
ile
.
am
commit
|
commitdiff
|
tree
2010-02-01
David v
a
n der Spoel
Merge bran
c
h
'
master' of
git
.
groma
c
s
.
org:groma
c
s
commit
|
commitdiff
|
tree
2010-01-31
Dav
i
d van der Spoel
Me
r
ge branch 'mast
e
r' of g
i
t@gi
t
.
gromacs
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2010-01-31
David van
d
er
S
poel
Added
f
ile type
.
cu
b
fo
r
Gaussian cu
b
e file
s
.
commit
|
commitdiff
|
tree
2010-01-28
David van der Spoel
Merge branch
'
master'
of git@git
.
gromacs
.
org:
g
romacs
commit
|
commitdiff
|
tree
2010-01-28
David van der
S
p
oel
Added -nconstr
o
pti
o
n
to g_energy in order to get corre
c
t
.
.
.
commit
|
commitdiff
|
tree
2010-01-28
David va
n
der Sp
o
el
Renamed function in call to
low_gmxlibfn
commit
|
commitdiff
|
tree
2010-01-28
D
a
vi
d
v
an der Spoel
A
d
ded 1
.
commit
|
commitdiff
|
tree
2010-01-27
David v
a
n der Spoel
Now I've
a
dded all th
e
Makefile
.
am
for the force fields
.
commit
|
commitdiff
|
tree
2010-01-27
David van de
r
Spoel
F
ixed Makefile
.
a
m in share/top
.
W
i
l
l
add
t
he
M
akefile
.
.
.
commit
|
commitdiff
|
tree
2010-01-26
David
v
an der Spoel
M
erge branc
h
'
m
aster' of git
.
gromac
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-26
David van de
r
S
p
oel
c
larified comment
about water optimizatio
n
commit
|
commitdiff
|
tree
2010-01-23
David van der
S
p
o
el
Add
e
d a
quote
.
commit
|
commitdiff
|
tree
2010-01-22
D
avid van der Spoel
M
e
rge br
a
nch 'master' of git@git
.
gro
m
acs
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2010-01-22
David van der Spoe
l
Add
e
d missing initi
a
tion statem
e
nts in atom
p
rop
follo
w
ing
.
.
.
commit
|
commitdiff
|
tree
2010-01-22
David van der Spoe
l
Merge branch 'm
a
ster
'
of git@gi
t
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-22
D
av
i
d
v
an der Spoel
Fixed a
t
omprop such
that i
t
(again) only reads the
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David
v
an der Spoel
Fixed comment for g_energ
y
-h as well
.
commit
|
commitdiff
|
tree
2010-01-21
David van der Spoel
Fixe
d
erro
n
eous impleme
n
tat
i
on of calcu
l
a
tion of Cp
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
Davi
d
van de
r
Spoe
l
Made programs l
e
ss ve
r
bose about atomprops and about
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David van der Spoe
l
Fixed help output in g_energy such tha
t
the fl
u
ctuation
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David v
a
n
der Spoel
Merge branch
'master'
o
f git@gi
t
.
gromacs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2010-01-21
David van der
S
poel
Add
e
d p
r
oper fluctuation o
u
tput to g_
e
nergy
.
Now we
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
Dav
i
d van
der Spoel
M
e
rge
b
ranch
'maste
r
' of git@git
.
gr
o
macs
.
o
r
g:gr
o
macs
commit
|
commitdiff
|
tree
2010-01-19
David van der Spoel
Merge branch 'master' of gi
t
@
g
it
.
gr
o
macs
.
o
r
g:
g
r
omacs
commit
|
commitdiff
|
tree
2010-01-11
David v
a
n
d
er Spoel
Deleted old
file
commit
|
commitdiff
|
tree
2009-12-22
Davi
d
v
an der Spoel
Merge branch
'master' of git
.
gromacs
.
org:grom
a
c
s
commit
|
commitdiff
|
tree
2009-12-22
Davi
d
van
d
er
S
poel
A
dded 1
commit
|
commitdiff
|
tree
2009-12-21
D
a
vid
v
an der Spoel
Me
r
ge branch 'ma
s
ter' of
g
it@git
.
g
r
omacs
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2009-12-14
David van
d
er Spoel
Merge branch 'mas
t
er' of git@git
.
gromacs
.
org:groma
c
s
commit
|
commitdiff
|
tree
next