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Added forgotten file
2011-01-28
Ma
r
k Ab
r
aham
Ad
d
ed
f
o
rgotten file
commit
|
commitdiff
|
tree
2011-01-28
Mark Abraham
Turned g_options into a norma
l
GROMACS tool
commit
|
commitdiff
|
tree
2011-01-28
Mark Abraham
Renamed src/
t
ools/option
s
.
c
commit
|
commitdiff
|
tree
2011-01-28
Mark Abraham
I
mproved
grompp documentation
commit
|
commitdiff
|
tree
2011-01-25
Mark Abrah
a
m
Improve
d
g
e
nion -h
commit
|
commitdiff
|
tree
2011-01-25
Mark Abraham
Relocated some t_ma
t
rix documenta
t
ion
commit
|
commitdiff
|
tree
2011-01-25
M
ark Abra
h
am
Improv
e
d do_dssp -ssdump
o
ut
p
u
t
commit
|
commitdiff
|
tree
2011-01-25
M
a
rk
Abraham
Improv
e
d d
o
_dssp
-
sc outpu
t
commit
|
commitdiff
|
tree
2011-01-23
Ma
r
k Ab
r
aham
Remove g_highway fro
m
list of progr
a
ms
commit
|
commitdiff
|
tree
2011-01-23
Mark Abraham
Improved conver
s
ion
of documentation to LaTeX
commit
|
commitdiff
|
tree
2011-01-23
Mark Abrah
a
m
Improve
d
consistency of te
x
t styl
e
usage
commit
|
commitdiff
|
tree
2011-01-23
Mark Abra
h
am
M
i
n
o
r wording
f
ixes
commit
|
commitdiff
|
tree
2011-01-23
Mark Abraha
m
Moved opt
i
ons
.
c to tools subdir
commit
|
commitdiff
|
tree
2011-01-23
Mark
A
br
a
ham
cmake: added back gsl
support (GMX_GSL, disabled by
.
.
.
commit
|
commitdiff
|
tree
2011-01-20
Mar
k
A
b
raham
A
dded NHE
to
OPLS/AA pdb
2
gmx hydrogen database
commit
|
commitdiff
|
tree
2011-01-20
Mark Abra
h
am
M
ade gmxdump error mess
a
ge cle
a
rer
.
commit
|
commitdiff
|
tree
2011-01-18
M
a
r
k
Abraham
Improved
.
mdp file
c
ommen
t
abou
t
the 'define' field
commit
|
commitdiff
|
tree
2011-01-17
Mark Abraham
Fix Angstrom <=> n
m
error in documentation
commit
|
commitdiff
|
tree
2011-01-13
Mark Abra
h
am
Made src/ker
n
el
/
repl_ex
.
c leg
i
b
l
e
commit
|
commitdiff
|
tree
2011-01-07
M
a
r
k
A
b
raham
A
d
d
ed not
e
that g_msd -mol
d
oes treat PBC (by making
.
.
.
commit
|
commitdiff
|
tree
2011-01-07
Mark Abraham
Implemented effective test for MPI
_
IN
_
PLACE, thanks
.
.
.
commit
|
commitdiff
|
tree
2011-01-06
Mark A
b
r
a
h
am
Stop CMake d
e
f
aulting to
t
urning off compile
r
war
n
i
ngs
.
.
.
commit
|
commitdiff
|
tree
2010-12-06
M
ark Abraham
Added comments
a
n
d
workaround for I
B
M's BlueGene(/L
.
.
.
commit
|
commitdiff
|
tree
2010-11-22
M
ark Abraham
A
dded a hin
t
to the docu
m
entation fo
r
creating
.
tpr
.
.
.
commit
|
commitdiff
|
tree
2010-11-12
Mark Abraha
m
Mino
r
trjco
n
v doc
u
mentation
formattin
g
fix
commit
|
commitdiff
|
tree
2010-11-12
Mark
Abraham
g_densmap -od writes a
.
dat file and prevents writing
.
.
.
commit
|
commitdiff
|
tree
2010-11-09
Mark Abraham
GMX_POWE
R
PC_INV
S
QRT shou
l
d b
e
OFF i
n
CMakeLists
.
t
x
t
.
.
.
commit
|
commitdiff
|
tree
2010-11-07
Mark Abra
h
a
m
M
ade mdrun exit
with a
fatal error for EM
or NM
with
.
.
.
commit
|
commitdiff
|
tree
2010-11-06
Mark Abraha
m
Fixed
.
xvg legen
d
s for g
_
s
a
s options -or a
n
d -oa
commit
|
commitdiff
|
tree
2010-10-24
Mark Abr
a
h
am
D
on't sprintf var
i
able-sized inp
u
t into fixed-size
.
.
.
commit
|
commitdiff
|
tree
2010-10-22
M
ark Abraha
m
R
e
-
enabled for BlueG
e
ne/L an optimizat
i
o
n in the BG
.
.
.
commit
|
commitdiff
|
tree
2010-10-22
Mark Abraham
Rearranged cma
k
e+BlueGene
s
olution to have
the same
.
.
.
commit
|
commitdiff
|
tree
2010-10-22
M
a
rk Abraham
Mad
e
GMX_POWERPC_INVS
Q
RT wo
r
k
properly on
Pow
e
r6 and
.
.
.
commit
|
commitdiff
|
tree
2010-10-22
M
a
rk Ab
r
a
h
am
P
o
wer6 FORTRAN kerne
l
s do n
o
t work on PPC440 or PPC450
.
.
.
commit
|
commitdiff
|
tree
2010-10-22
Mark Abraham
F
ixi
n
g a
t
rivial mangle i
n
troduc
e
d
in
b5d842
f
f1d941
7
4b
6
e7
0
12
.
.
.
commit
|
commitdiff
|
tree
2010-10-20
M
ark Abraham
Fixed cmake to w
o
rk with
B
lu
e
G
e
ne/L
.
Thi
s
fix does
.
.
.
commit
|
commitdiff
|
tree
2010-10-05
M
ark Abrah
a
m
F
i
x m
a
n
u
al references
for 'conti
n
uation', ra
t
her than
.
.
.
commit
|
commitdiff
|
tree
2010-10-05
Mark Abraha
m
mk_dlist() changed its
parameter list, so its
d
e
clar
a
tio
n
.
.
.
commit
|
commitdiff
|
tree
2010-09-23
M
ark Abraham
F
i
xes for g_
c
hi
f
o
r
b
u
g
zilla
569
,
so that it
now us
e
s
.
.
.
commit
|
commitdiff
|
tree
2010-09-23
Mark Abraham
Extensions to the gmx_r
e
siduet
y
pes_t API
t
o meet the
.
.
.
commit
|
commitdiff
|
tree
2010-09-14
Mar
k
Abraham
When gro
m
pp failed to find the forc
e
field, the
e
rror
.
.
.
commit
|
commitdiff
|
tree
2010-09-14
Ma
r
k Abra
h
am
Formatting fixe
s
to documentat
i
on
commit
|
commitdiff
|
tree
2010-09-09
Mark Abraham
Added
T
I
P5p to CHARMM forcefield by analogy with AMBER03
.
.
.
commit
|
commitdiff
|
tree
2010-09-09
M
ark Abraham
Spellin
g
fix
commit
|
commitdiff
|
tree
2010-09-08
Mark Abraham
Added
note
to g_covar ab
o
ut
m
emory costs
a
n
d
m
a
na
g
ing
.
.
.
commit
|
commitdiff
|
tree
2010-09-02
Mark Abrah
a
m
F
i
x spelling
error
commit
|
commitdiff
|
tree
2010-09-01
Mark
A
b
raham
Formatting fixes
to doc
u
mentation
commit
|
commitdiff
|
tree
2010-09-01
M
ark Abrah
a
m
Merge branch
'release-4-5
-
pat
c
hes' of git
.
g
romacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-09-01
Mark
Abraham
mak
e
_op
t
.
html now doesn't
use <
h
4>,
rath
e
r it uses
.
.
.
commit
|
commitdiff
|
tree
2010-09-01
Mar
k
Abraham
G
e
n
eral fi
x
es
commit
|
commitdiff
|
tree
2010-08-30
Mark Abraham
M
a
de a
p
d
b2gmx message le
s
s cryptic
w
hen it
f
i
nds multiple
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
M
ark Abraham
S
p
e
lling fi
x
es in pdb2gmx
documenta
t
ion
commit
|
commitdiff
|
tree
2010-08-26
Mark Abraham
Made the description o
f
ld_seed and gen
_
seed seed generation
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
Mar
k
A
b
raham
F
i
xe
d
HTML documentation to us
e
proper '&ge'
,
not
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
Mark Abraha
m
Clarified
d
ocu
m
entation
a
bout when
g
en_ve
l
generates
.
.
.
commit
|
commitdiff
|
tree
2010-08-25
Mark Abr
a
ham
Fixed leak from unclosed
d
irectory handle
s
when
pdb2
g
mx
.
.
.
commit
|
commitdiff
|
tree
2010-08-25
Mark Abraham
Mad
e
pdb2g
m
x
be sl
i
gh
t
ly m
o
re helpful w
h
en
u
s
in
g
AMBER
.
.
.
commit
|
commitdiff
|
tree
2010-08-23
Mark
Abr
a
ham
Two spell
i
ng fi
x
es in
c
omme
n
t and output
commit
|
commitdiff
|
tree
2010-06-24
Mark A
b
r
a
ham
Ad
d
ed sne
w
_aligned a
n
d sfree_aligned for managing
n
.
.
.
commit
|
commitdiff
|
tree