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Fixed trjconv -sub
2011-01-06
M
a
rk Abraham
S
to
p
C
M
ake defau
l
ting to turnin
g
off
c
ompil
e
r war
n
ings
.
.
.
commit
|
commitdiff
|
tree
2010-12-06
Ma
r
k Abraham
Add
e
d com
m
ents a
n
d
w
orkarou
n
d fo
r
IB
M
's BlueGene(/L
.
.
.
commit
|
commitdiff
|
tree
2010-11-22
Mark A
b
raham
Added a hi
n
t to the documen
t
ation f
o
r creating
.
tpr
.
.
.
commit
|
commitdiff
|
tree
2010-11-12
Mark Abraha
m
Minor trjconv documentation formatting fix
commit
|
commitdiff
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tree
2010-11-12
Mark Abraha
m
g_densma
p
-o
d
wr
i
tes a
.
da
t
file an
d
prevents
w
riting
.
.
.
commit
|
commitdiff
|
tree
2010-11-09
Mark Abraham
GMX
_
POWERPC_INVSQRT should
b
e OFF
i
n
CMake
L
ists
.
txt
.
.
.
commit
|
commitdiff
|
tree
2010-11-07
Mark Abraham
Made md
r
un ex
i
t with a fat
a
l err
o
r
f
o
r
EM or NM
w
it
h
.
.
.
commit
|
commitdiff
|
tree
2010-11-06
Ma
r
k A
b
raham
Fixed
.
xvg legends for g_sas
o
ptions -or and
-oa
commit
|
commitdiff
|
tree
2010-10-24
M
a
rk Ab
r
aham
Don't spri
n
tf variable
-
s
ized
input into
f
ixed-size
.
.
.
commit
|
commitdiff
|
tree
2010-10-22
M
a
rk Abraham
Re-enabled for Blu
e
Gene/L an op
t
i
m
ization
in the BG
.
.
.
commit
|
commitdiff
|
tree
2010-10-22
Mark A
b
r
a
ha
m
Rearranged cmake+Blue
G
en
e
solution to ha
v
e t
h
e
s
ame
.
.
.
commit
|
commitdiff
|
tree
2010-10-22
Mark Abraham
Made
G
MX_P
O
WERPC_
I
NVSQRT work
p
roperly on Power6 a
n
d
.
.
.
commit
|
commitdiff
|
tree
2010-10-22
Mark A
b
rah
a
m
Power6 FOR
T
RAN kernels do n
o
t work on
PPC440 or PP
C
45
0
.
.
.
commit
|
commitdiff
|
tree
2010-10-22
Mark Abraha
m
Fix
i
ng a triv
i
al mangle
introduced in
b5d842ff1d9417
4
b6e7012
.
.
.
commit
|
commitdiff
|
tree
2010-10-20
Ma
r
k Abraham
Fixed cmake to wo
r
k with BlueGene/L
.
This fi
x
does
.
.
.
commit
|
commitdiff
|
tree
2010-10-05
Mark Abra
h
am
Fix
manual referenc
e
s for 'continuation', ra
t
her
t
h
an
.
.
.
commit
|
commitdiff
|
tree
2010-10-05
Mark Abraham
mk_
d
li
s
t()
changed its param
e
ter
l
i
s
t, so i
t
s declara
t
ion
.
.
.
commit
|
commitdiff
|
tree
2010-09-23
Mark
Abraham
Fix
e
s f
o
r
g_chi for bugzilla
5
69, so that it now us
e
s
.
.
.
commit
|
commitdiff
|
tree
2010-09-23
Mark Abraham
Exte
n
sions to the
g
m
x
_residuetypes_t A
P
I to meet th
e
.
.
.
commit
|
commitdiff
|
tree
2010-09-14
Mark Abraham
When g
r
ompp
failed to find the
f
orcefield, the e
r
ror
.
.
.
commit
|
commitdiff
|
tree
2010-09-14
Mark
A
brah
a
m
Formatting f
i
xe
s
to
d
ocumen
t
ation
commit
|
commitdiff
|
tree
2010-09-09
Mark
Ab
r
aha
m
Added
TIP5p to CHARMM forcefield by a
n
alogy with AMB
E
R03
.
.
.
commit
|
commitdiff
|
tree
2010-09-09
Mark Abraham
Spell
i
ng fix
commit
|
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tree
2010-09-08
M
ark Abraham
Added note to g_
c
ovar
about memory costs and managing
.
.
.
commit
|
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|
tree
2010-09-02
Mark Abraham
Fix
s
p
e
lling
error
commit
|
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tree
2010-09-01
Mark A
b
ra
h
am
F
o
rmatting fixes to d
o
cumentati
o
n
commit
|
commitdiff
|
tree
2010-09-01
M
ark
A
b
r
aham
Merge
br
a
n
ch 'releas
e
-4-5-pat
c
hes' of git
.
g
r
omacs
.
o
rg
.
.
.
commit
|
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|
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2010-09-01
Mark Abraham
make_opt
.
html n
o
w
d
o
esn't
u
s
e <h4>
,
rather it uses
.
.
.
commit
|
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2010-09-01
Mark
Abrah
a
m
Gene
r
a
l fixes
commit
|
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|
tree
2010-09-01
R
o
ssen Apostol
o
v
Small upda
t
e o
f
the GPU
r
elated docu
m
entatio
n
.
commit
|
commitdiff
|
tree
2010-09-01
Sander Pronk
Cod
e
reorg in thread_mpi
commit
|
commitdiff
|
tree
2010-08-30
Mark
A
braham
Made
a
pd
b
2gmx mes
s
age le
s
s cryptic when it finds mu
l
t
i
ple
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
Ma
r
k A
b
raham
Spe
l
ling fixes in pdb2gmx
doc
u
menta
t
i
o
n
commit
|
commitdiff
|
tree
2010-08-26
Mark Ab
r
aham
M
a
de th
e
de
s
cription of
ld_
s
ee
d
a
n
d gen_se
e
d se
e
d gene
r
atio
n
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
Mark Abraham
Fixe
d
HT
M
L docu
m
entati
o
n to us
e
proper '&ge', not
.
.
.
commit
|
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2010-08-26
Mark Abraham
Clarified docum
e
n
ta
t
io
n
about when
gen_vel
g
enerates
.
.
.
commit
|
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tree
2010-08-25
Mark Abraham
Fixed leak from unclos
e
d di
r
ec
t
ory handles wh
e
n
p
d
b2gmx
.
.
.
commit
|
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|
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2010-08-25
Mark
A
br
a
ham
Made
pdb2
g
mx be sl
i
gh
t
l
y more help
f
ul wh
e
n
u
s
i
n
g AM
B
ER
.
.
.
commit
|
commitdiff
|
tree
2010-08-23
Mark Abraham
Two spelling fixes
in comment and ou
t
put
commit
|
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2010-06-24
Mark Abraham
Adde
d
snew_
a
ligned and sfree_aligned
f
or managing n
.
.
.
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|
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|
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