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Added forgotten file
2011-01-28
M
a
r
k Abraham
Added forgotten
f
ile
commit
|
commitdiff
|
tree
2011-01-28
Mark
Abraham
Tu
r
ned g_options into a normal GROMACS tool
commit
|
commitdiff
|
tree
2011-01-28
M
ark Abraham
Renamed src/tools/op
t
i
ons
.
c
commit
|
commitdiff
|
tree
2011-01-28
Mark Abraham
Improv
e
d grompp d
o
cumentation
commit
|
commitdiff
|
tree
2011-01-25
Mark
A
brah
a
m
Improved genion -h
commit
|
commitdiff
|
tree
2011-01-25
M
a
r
k
Abraham
Relocated so
m
e t_matr
i
x docum
e
ntat
i
on
commit
|
commitdiff
|
tree
2011-01-25
Mark Abraham
Improved
d
o
_
dssp -ssdump output
commit
|
commitdiff
|
tree
2011-01-25
Mark
Ab
r
ah
a
m
Improve
d
do_dssp -sc o
u
t
put
commit
|
commitdiff
|
tree
2011-01-23
Mark Abraham
R
e
move g_highway from lis
t
o
f
prog
r
ams
commit
|
commitdiff
|
tree
2011-01-23
Mark Abra
h
am
Improve
d
c
onversion of
d
ocumentat
i
on to LaTeX
commit
|
commitdiff
|
tree
2011-01-23
Mark Abraham
Improved consistency of text s
t
yle usage
commit
|
commitdiff
|
tree
2011-01-23
Mark Abraham
M
in
o
r
wordi
n
g fix
e
s
commit
|
commitdiff
|
tree
2011-01-23
Mark
A
bra
h
am
Move
d
options
.
c to tools subdir
commit
|
commitdiff
|
tree
2011-01-23
M
a
rk Abraham
cma
k
e: added back gsl support (GMX_GSL
,
disa
b
le
d
by
.
.
.
commit
|
commitdiff
|
tree
2011-01-20
Mark Ab
r
aham
Added NHE to OPLS/
A
A
pdb2gmx hydrogen
databas
e
commit
|
commitdiff
|
tree
2011-01-20
Mark A
b
raham
Made gmxdump
er
r
o
r
message clea
r
er
.
commit
|
commitdiff
|
tree
2011-01-18
Mar
k
Abraha
m
Improved
.
mdp fi
l
e comment about the 'def
i
ne' field
commit
|
commitdiff
|
tree
2011-01-17
Mark Abraham
Fix Ang
s
trom <=> nm err
o
r
in docu
m
e
n
t
a
t
i
on
commit
|
commitdiff
|
tree
2011-01-13
Mark
Abr
a
h
am
Made src/kernel/repl_ex
.
c legibl
e
commit
|
commitdiff
|
tree
2011-01-07
Ma
r
k Abraham
Added note that
g
_
msd -mol does
tre
a
t
P
BC (by maki
n
g
.
.
.
commit
|
commitdiff
|
tree
2011-01-07
M
ark Abraha
m
Imp
l
emented effective test for MP
I
_IN_PLACE, than
k
s
.
.
.
commit
|
commitdiff
|
tree
2011-01-06
M
ark Abraha
m
Stop
C
Ma
k
e
defaultin
g
to
t
urning off comp
i
l
e
r warnings
.
.
.
commit
|
commitdiff
|
tree
2010-12-06
Ma
r
k Abraham
A
d
ded comments and workaround for IBM's
Blue
G
ene(/L
.
.
.
commit
|
commitdiff
|
tree
2010-11-22
Mark Abraham
A
d
ded a hint to
t
he
documentati
o
n
for creating
.
tpr
.
.
.
commit
|
commitdiff
|
tree
2010-11-12
M
a
r
k Abrah
a
m
Minor trjco
n
v docum
e
nta
t
ion
f
o
r
m
a
tt
i
ng
f
ix
commit
|
commitdiff
|
tree
2010-11-12
Mark Abrah
a
m
g_den
s
ma
p
-od wri
t
es a
.
dat file and prevent
s
w
riti
n
g
.
.
.
commit
|
commitdiff
|
tree
2010-11-09
Ma
r
k Abraham
GMX_
P
OWERPC_IN
V
SQRT s
h
ould
be OFF in CMake
L
ists
.
txt
.
.
.
commit
|
commitdiff
|
tree
2010-11-07
M
ark Abraham
M
a
de md
r
un
e
x
it with a fatal
error for EM or NM wit
h
.
.
.
commit
|
commitdiff
|
tree
2010-11-06
M
a
rk Abraham
F
i
xed
.
x
v
g l
e
gends fo
r
g
_sas opt
i
ons
-
or an
d
-oa
commit
|
commitdiff
|
tree
2010-10-24
M
ark Abrah
a
m
Don't sprin
t
f
v
a
riab
l
e-sized i
n
put into
fixed
-
s
i
ze
.
.
.
commit
|
commitdiff
|
tree
2010-10-22
Mark Abra
h
am
Re-en
a
ble
d
for BlueGene/L an optimization
in the BG
.
.
.
commit
|
commitdiff
|
tree
2010-10-22
Mark Ab
r
aha
m
R
earranged cmake+BlueGene sol
u
tion to have
t
he same
.
.
.
commit
|
commitdiff
|
tree
2010-10-22
Mark Abraham
Made GMX_POWERPC_IN
V
SQRT w
o
rk p
r
operly o
n
Power6 and
.
.
.
commit
|
commitdiff
|
tree
2010-10-22
Mark Abrah
a
m
Power6 FOR
T
RAN kernels do n
o
t
work
on
PPC4
4
0
o
r
P
PC450
.
.
.
commit
|
commitdiff
|
tree
2010-10-22
M
ark Ab
r
aham
Fixing a trivial ma
n
gle
i
ntroduced in b5d842ff1d94174b6e7012
.
.
.
commit
|
commitdiff
|
tree
2010-10-20
Mark Abraha
m
Fixed
cmake
t
o
w
ork with Blue
G
ene/L
.
This fix does
.
.
.
commit
|
commitdiff
|
tree
2010-10-05
Mark Abraham
Fix
m
anual refe
r
en
c
es for 'continu
a
t
i
on', rather tha
n
.
.
.
commit
|
commitdiff
|
tree
2010-10-05
M
ark Abra
h
am
mk_
d
l
is
t
() changed it
s
p
arameter li
s
t, so its declaration
.
.
.
commit
|
commitdiff
|
tree
2010-09-23
Mark A
b
r
aha
m
Fixes for g_chi for b
u
gzilla 56
9
,
s
o
t
ha
t
it
n
ow us
e
s
.
.
.
commit
|
commitdiff
|
tree
2010-09-23
Mark
Abraham
Exte
n
s
i
on
s
to t
h
e g
m
x_re
s
i
d
uetypes_t API to mee
t
t
he
.
.
.
commit
|
commitdiff
|
tree
2010-09-14
Ma
r
k Ab
r
aha
m
Wh
e
n gromp
p
failed to find
t
he
for
c
efield
,
the error
.
.
.
commit
|
commitdiff
|
tree
2010-09-14
Mark Abraham
F
o
rmatting fixes to docu
m
entation
commit
|
commitdiff
|
tree
2010-09-09
Mark Abraham
Ad
d
ed TIP5p to CH
A
RMM forcefield
b
y analogy with AMBER03
.
.
.
commit
|
commitdiff
|
tree
2010-09-09
Mark
Ab
r
aham
S
p
elling fix
commit
|
commitdiff
|
tree
2010-09-08
Ma
r
k
Abraha
m
Added
no
t
e to g_c
o
var about me
m
ory costs and man
a
g
i
ng
.
.
.
commit
|
commitdiff
|
tree
2010-09-02
Mark Abrah
a
m
Fix spelling e
r
ror
commit
|
commitdiff
|
tree
2010-09-01
Mar
k
A
bra
h
a
m
Formatti
n
g
fixes to
docu
m
en
t
a
t
i
on
commit
|
commitdiff
|
tree
2010-09-01
Mark
Abr
a
ham
Merge branch
'releas
e
-
4-5-pat
c
hes
'
of
g
it
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-09-01
Ma
r
k Abr
a
ham
make_opt
.
ht
m
l now doesn't
u
se <h4
>
, rather it
uses
.
.
.
commit
|
commitdiff
|
tree
2010-09-01
Mark Ab
r
aham
G
eneral fixes
commit
|
commitdiff
|
tree
2010-08-30
Mark Abraham
M
ade
a
pdb2gm
x
m
es
s
age le
s
s cry
p
tic when it finds mult
i
ple
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
Mark
Abraham
Spelli
n
g fixes in p
d
b2gmx do
c
umentation
commit
|
commitdiff
|
tree
2010-08-26
M
ark Abraham
Made the desc
r
iption of ld_seed
a
nd
g
en_seed seed generation
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
Mark Abraham
Fixed HTML
d
o
c
umentation to
u
s
e
p
r
oper '&ge', n
o
t
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
Mark A
b
raham
Clarified documen
t
ation about
whe
n
gen_vel generates
.
.
.
commit
|
commitdiff
|
tree
2010-08-25
M
a
rk Ab
r
aham
F
i
xed leak from unclosed directory handles when pdb2gmx
.
.
.
commit
|
commitdiff
|
tree
2010-08-25
M
ark
Abraham
Made
p
db2gm
x
be slightly more h
e
lpful when us
i
ng AMB
E
R
.
.
.
commit
|
commitdiff
|
tree
2010-08-23
Mark Abraham
Two spelling fixes in c
o
mme
n
t and output
commit
|
commitdiff
|
tree
2010-06-24
Mark Abra
h
am
Added snew_aligned and sfree_aligned
for managing n
.
.
.
commit
|
commitdiff
|
tree