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Minor updates to CMake usage
2012-11-19
Mark Abraham
Minor up
d
a
t
es to CMake usage
commit
|
commitdiff
|
tree
2012-11-16
Mark Abraham
Added
grompp warni
n
g
commit
|
commitdiff
|
tree
2012-11-10
Mark Ab
r
ah
a
m
Fix
br
o
ken manu
a
l formatting
commit
|
commitdiff
|
tree
2012-11-08
Mark Abra
h
am
Re
l
ocated lo
g
i
c
of simple-v
s
-GPU Ewald tabl
e
ge
n
e
ration
commit
|
commitdiff
|
tree
2012-10-13
Mark Abr
a
ham
Fixed
i
nstall-xxx f
u
ncti
o
nality
b
roken in 9628e27d
commit
|
commitdiff
|
tree
2012-09-24
Mark Abraham
Fix REMD
u
se of gmx_l
a
rge_i
n
t_t for #steps varia
b
l
e
commit
|
commitdiff
|
tree
2012-09-17
Ma
r
k Ab
r
aham
Ma
d
e const
r
uction
o
f
para
l
lel filenames le
s
s no
i
sy
commit
|
commitdiff
|
tree
2012-09-12
M
ark
A
braham
M
e
rge "D
o
n't fail linking if man page
buildin
g
f
ails
.
.
.
commit
|
commitdiff
|
tree
2012-09-10
Mark Abraham
Corrected RE
M
D citation
commit
|
commitdiff
|
tree
2012-08-31
Mark Abraham
U
p
date use o
f
CP
a
c
k c
o
mpo
n
en
t
s
a
nd add install targets
commit
|
commitdiff
|
tree
2012-08-31
Mark Abraham
Improve
d
pdb2
g
mx ou
t
put
commit
|
commitdiff
|
tree
2012-08-28
Mark A
b
raham
Document corre
c
t
c
omm
_
mode o
p
t
ion
commit
|
commitdiff
|
tree
2012-08-14
Mark Abraham
E
xplicitly noted
a
n
i
ssue wit
h
use of genbox -maxsol
commit
|
commitdiff
|
tree
2012-08-14
Mark Abr
a
ham
Don'
t
si
l
ently
accep
t
ge
n
box -nmol without
-c
i
commit
|
commitdiff
|
tree
2012-08-11
M
ark Abraham
C
lean up
s
ome variab
l
e naming
f
or e
i
g
ensolvi
n
g
commit
|
commitdiff
|
tree
2012-08-11
Mark
A
braham
Fixing of
t
hings associated wi
t
h aminoacid
.
rtp header
commit
|
commitdiff
|
tree
2012-08-10
Mark Abraham
Added TIP4P
b
ack into CHA
R
MM27
commit
|
commitdiff
|
tree
2012-07-30
Mark Abr
a
ham
Cl
a
r
ified reaso
n
s for termi
n
ati
o
n of EM
commit
|
commitdiff
|
tree
2012-07-24
Mark Abraham
Cle
a
n up of
environme
n
t vari
a
b
les
commit
|
commitdiff
|
tree
2012-06-19
Ma
r
k Abraham
Merge
"
Fixes #882 - looping
b
ug in tr
x
io
.
c"
into releas
e
.
.
.
commit
|
commitdiff
|
tree
2012-06-15
Mark A
b
raham
Q
uiet linke
r
o
n B
l
ueGene
commit
|
commitdiff
|
tree
2012-06-15
Mark Abraham
Fix g_lie
c
oun
t
ing last frame
t
w
ice
commit
|
commitdiff
|
tree
2012-06-06
Mark Abrah
a
m
Work around failure of en
d
ianness testing on BlueGe
n
e
commit
|
commitdiff
|
tree
2012-06-06
Mark Abra
h
am
F
ix endian test
functional
i
t
y
commit
|
commitdiff
|
tree
2012-06-04
Mark Abraham
Adde
d
mo
r
e
s
uggested st
r
a
t
egies to error message
commit
|
commitdiff
|
tree
2012-05-31
Ma
r
k Abraham
M
a
de md
r
un mor
e
v
er
b
ose about PME spl
i
t
commit
|
commitdiff
|
tree
2012-05-26
Mark Abraham
Continuing to fix threading on Cygwin
commit
|
commitdiff
|
tree
2012-04-28
Mark Abraha
m
Merge "Remove checks
based on Gener
a
tor
"
i
n
to release
.
.
.
commit
|
commitdiff
|
tree
2012-04-28
Mark Abraha
m
Merge "F
i
x
v
ers
i
on info genera
t
i
o
n
for autoconf
.
"
i
nto
.
.
.
commit
|
commitdiff
|
tree
2012-04-19
Mar
k
A
braham
V
ariou
s
improvements to shell cod
e
commit
|
commitdiff
|
tree
2012-04-18
Mark A
b
raham
Rem
o
v
e
d outd
a
ted #includes
commit
|
commitdiff
|
tree
2012-04-17
Mark Abr
a
ham
Add
e
d Win
d
o
w
s-specific #
d
efines, and use
them
commit
|
commitdiff
|
tree
2012-04-17
Mark
A
braham
Rename gm
x
c
o
nfi
g
.
h to gmx_header_
c
onfig
.
h
commit
|
commitdiff
|
tree
2012-04-14
Mark Abrah
a
m
Described default output behaviour
commit
|
commitdiff
|
tree
2012-04-14
Mar
k
Abraham
C
larified war
n
ing me
s
sage
commit
|
commitdiff
|
tree
2012-04-14
M
a
rk Abraham
C
la
r
i
f
ied warning string
commit
|
commitdiff
|
tree
2012-04-11
M
a
rk
A
br
a
ham
Introduce include/gmxconfig
.
h
commit
|
commitdiff
|
tree
2012-04-10
Mark Abra
h
am
Made g_helix sensitive to CHARMM at
o
m naming
commit
|
commitdiff
|
tree
2012-04-10
M
a
rk Abraham
Pe
r
mi
t
thread
s
b
uild o
n
Cygwi
n
commit
|
commitdiff
|
tree
2012-04-09
M
a
r
k Ab
r
aham
Docu
m
entation a
n
d error message e
n
ha
n
cements
commit
|
commitdiff
|
tree
2012-04-09
Mark
A
bra
h
a
m
Lo
t
s o
f
m
anual
u
pdates
commit
|
commitdiff
|
tree
2012-04-09
Mark Abrah
a
m
C
o
nsolidated
documentation
of
.
mdp res
t
raint
o
ptions
commit
|
commitdiff
|
tree
2012-04-02
Ma
r
k
Abraham
Impr
o
v
e
d pdb2g
m
x e
r
ror messa
g
e
commit
|
commitdiff
|
tree
2012-04-02
Mark Abr
a
ham
Keep CMake quie
t
about a Cygwi
n
issue
commit
|
commitdiff
|
tree
2012-03-18
M
ark
Abr
a
ham
Warnings against equi
l
ibra
t
ing with P-R
P
-coupling
commit
|
commitdiff
|
tree
2012-03-15
Mark Abraham
C
l
arified wordi
n
g of documen
t
ation
commit
|
commitdiff
|
tree
2012-03-14
Ma
r
k
A
b
raham
Changed
c
r
yptic error messages
about
disk quo
t
a
commit
|
commitdiff
|
tree
2012-03-09
Ma
r
k Abraham
Mor
e
editorial fi
x
es to tool documentation
commit
|
commitdiff
|
tree
2012-03-09
Ma
r
k Abraham
Editorial changes to tools
d
ocumen
t
ation
commit
|
commitdiff
|
tree
2012-03-08
Mar
k
Abra
h
am
I
mproved warning note with D
D
an
d
peri
o
dic
m
ole
c
ules
commit
|
commitdiff
|
tree
2012-03-08
Ma
r
k Abraham
Made descri
p
tion stri
n
g
f
or
g_
s
elect -select c
l
earer
commit
|
commitdiff
|
tree
2012-03-08
Mark Abraham
I
mproved
c
r
y
ptic e
r
ror message
commit
|
commitdiff
|
tree
2012-02-24
Mark Abr
a
h
a
m
Minor formattin
g
f
ixes to
.
md
p
option documentatio
n
commit
|
commitdiff
|
tree
2012-02-23
Mark Abraham
Fix
p
db2gmx -cmap in c
o
rne
r
cases
commit
|
commitdiff
|
tree
2012-02-10
Mark Abra
h
a
m
Fixed g_sham u
s
i
ng mor
e
than three
d
i
mensions
commit
|
commitdiff
|
tree
2012-02-10
Mark Abraham
Integ
e
r multiplicat
i
on that chec
k
s for ov
e
r
f
low
commit
|
commitdiff
|
tree
2012-02-01
M
a
rk Abra
h
a
m
Fixed trjcon
v
-s
u
b
commit
|
commitdiff
|
tree
2012-02-01
Mark Abraham
Fixed erro
r
message to
i
dentif
y
the correct file
commit
|
commitdiff
|
tree
2012-02-01
Ma
r
k Abraham
I
mp
r
oved
error message
commit
|
commitdiff
|
tree
2012-01-31
Mark Abraham
Merge "Corrected
u
se of ?: in condition
a
l" into
release
.
.
.
commit
|
commitdiff
|
tree
2012-01-31
Mark Abra
h
am
Made erro
r
message even
more
e
x
p
licit
commit
|
commitdiff
|
tree
2012-01-31
Mar
k
Abraham
C
orre
c
ted use of
?
: in conditional
commit
|
commitdiff
|
tree
2012-01-14
Ma
r
k
Abr
a
ham
Merge "Remo
v
e
u
se of FindM
P
I
.
cmake" into rele
a
se-4-6
commit
|
commitdiff
|
tree
2012-01-14
Mark A
b
r
aham
M
erg
e
"Removin
g
outd
a
ted vsite comment" i
n
to release-4-6
commit
|
commitdiff
|
tree
2012-01-14
Mark Abraham
Remove use
o
f FindMPI
.
cmake
commit
|
commitdiff
|
tree
2012-01-10
Mark
A
b
r
a
ham
F
ixed use of
isfin
i
te and
_i
s
finite
commit
|
commitdiff
|
tree
2012-01-09
Mark Abra
h
am
Fixe
d
MSVC c
o
mpi
l
i
ng w
i
th plug-in support
commit
|
commitdiff
|
tree
2012-01-09
Mark Abraham
F
i
xed
u
se o
f
_
sn
p
ri
n
tf_s with M
S
VC
commit
|
commitdiff
|
tree
2012-01-07
Mark Abraham
Ma
d
e
use
o
f
VMD p
l
ugins more robust
commit
|
commitdiff
|
tree
2012-01-04
Mark A
b
raham
Added CM
a
ke Toolcha
i
n file for BlueGene/P
commit
|
commitdiff
|
tree
2011-12-29
Ma
r
k
A
br
a
ham
Documente
d
the fu
n
ction of g_cluster -cl -noav
commit
|
commitdiff
|
tree
2011-12-14
M
ark Abra
h
a
m
Re-fix
e
d static l
i
nking of maths
libra
r
ies
u
nder UNIX
commit
|
commitdiff
|
tree
2011-12-13
Mark Abrah
a
m
C
o
nverted macro
usage for read
a
bil
i
ty
commit
|
commitdiff
|
tree
2011-12-13
Mark Abraham
Relaxed some assumptions about trajector
y
times
commit
|
commitdiff
|
tree
2011-12-12
Ma
r
k Abraham
Fixed ma
c
ros that ended in se
m
icolons
commit
|
commitdiff
|
tree
2011-11-25
Ma
r
k Abraham
C
hanged cryptic variable nam
e
s
commit
|
commitdiff
|
tree
2011-11-24
Mark Abraham
O
nly analyse angle
transitions for di
h
e
d
r
al ang
l
es
commit
|
commitdiff
|
tree
2011-11-24
Mark Abraham
A
d
d
ed protective pre
p
rocessor directives
commit
|
commitdiff
|
tree
2011-11-23
Mark A
b
raham
F
ixed
g
_a
n
gle -f -or to cop
y
t
i
mes from -f to -
o
r
commit
|
commitdiff
|
tree
2011-11-02
Mark Abraham
Fix for GB, d
o
uble,
S
SE2 a
n
d
o
ptimized kernel
s
commit
|
commitdiff
|
tree
2011-11-01
Mark Abraham
Trigger correct kernels
under
C
ygwin
commit
|
commitdiff
|
tree
2011-10-27
Ma
r
k
Abra
h
am
Mad
e
reading o
f
b
inar
y
mat
r
ices mo
r
e
robust
commit
|
commitdiff
|
tree
2011-10-19
Mark Abraham
C
orrected charge o
f
C
HARMM zinc ion to +2
commit
|
commitdiff
|
tree
2011-10-13
Mark
A
bra
h
am
Change
d
d
e
fault value for g_anaeig -last to
-
1
commit
|
commitdiff
|
tree
2011-10-06
Mark
Abraham
Removed erroneous use of
M
A
S
SV on BlueGene
commit
|
commitdiff
|
tree
2011-10-06
M
a
rk
A
braham
Fixes for GB kern
e
l
commit
|
commitdiff
|
tree
2011-09-30
Mark Ab
r
aham
Remov
e
d
d
uplicate CMake
functionality
commit
|
commitdiff
|
tree
2011-09-27
Mark
Abraham
A
d
ded
tip for converting
.
xpm to
some
t
hin
g
useful
commit
|
commitdiff
|
tree
2011-09-27
Mark
A
braham
R
emove
d
autotoo
l
s and r
e
f
ere
n
ces to them
.
commit
|
commitdiff
|
tree
2011-09-26
M
ark Abrah
a
m
Dro
p
ped s
o
me hints in t
h
e documentat
i
on
commit
|
commitdiff
|
tree
2011-09-26
Mark Abraham
Remove
d
CMake warning
f
or
recent O
p
enM
P
I versions
commit
|
commitdiff
|
tree
2011-09-23
Mark Abr
a
ha
m
Minor house
-
keeping
commit
|
commitdiff
|
tree
2011-09-15
Mark Abraham
Fix trjconv -sub
commit
|
commitdiff
|
tree
2011-09-15
Mark Abrah
a
m
Warning about
t
rjc
o
nv -sub needing many files open
commit
|
commitdiff
|
tree
2011-09-15
M
a
r
k Abraham
g_sham
-
m
dat
a
i
s
an i
n
put f
i
l
e
,
not output fil
e
commit
|
commitdiff
|
tree
2011-09-14
Mark
A
b
raham
F
ormat warn
i
ng better
commit
|
commitdiff
|
tree
2011-09-13
Mark A
b
raham
Fix
pdb2gmx
-
debug and
.
hdb files
commit
|
commitdiff
|
tree
2011-09-13
Ma
r
k
Ab
r
aham
F
i
x
f
or CMake finding L
A
P
A
CK
commit
|
commitdiff
|
tree
2011-09-13
Mark Abraham
Ad
d
ed ACE and C
T
3
to CHARMM27 aminoacids
.
rtp
commit
|
commitdiff
|
tree
2011-09-13
Mark
Abraham
Fixed c
h
ar
g
e groups of CHA
R
MM27 DNA/RNA termi
n
al H
commit
|
commitdiff
|
tree
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