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Fixed install-xxx functionality broken in 9628e27d
2012-10-13
Mark A
b
raham
Fi
x
ed
install-
x
x
x
functionality broken in
9628e27d
commit
|
commitdiff
|
tree
2012-09-24
Mark Abraham
Fix REMD use of
g
mx_large
_
in
t
_t for #steps variable
commit
|
commitdiff
|
tree
2012-09-17
Mark
Abr
a
ham
Made co
n
str
u
ction of
p
arallel file
n
ame
s
less noisy
commit
|
commitdiff
|
tree
2012-09-12
Mark Ab
r
aham
Merge "Don'
t
fail linking i
f
man page building
fai
l
s
.
.
.
commit
|
commitdiff
|
tree
2012-09-10
Mark Abraham
C
o
r
rected REMD citatio
n
commit
|
commitdiff
|
tree
2012-08-31
M
a
rk A
b
raha
m
Update use o
f
CP
a
ck
c
ompone
n
t
s
a
n
d add install targets
commit
|
commitdiff
|
tree
2012-08-31
Ma
r
k Abra
h
am
I
mproved pd
b
2gmx output
commit
|
commitdiff
|
tree
2012-08-28
Mark Abraham
Document
c
orrect c
o
mm_mod
e
o
ption
commit
|
commitdiff
|
tree
2012-08-14
Mar
k
Abraham
Exp
l
icitly n
o
t
e
d an issue with
u
se of
g
enbox -maxsol
commit
|
commitdiff
|
tree
2012-08-14
Mar
k
Abra
h
a
m
Do
n
't si
l
en
t
ly accept genb
o
x -n
m
ol without
-
ci
commit
|
commitdiff
|
tree
2012-08-11
Mark Abrah
a
m
C
lean up
some variable na
m
in
g
for eigen
s
olving
commit
|
commitdiff
|
tree
2012-08-11
Mar
k
Abr
a
ham
Fi
x
ing
o
f things associated with aminoacid
.
rt
p
header
commit
|
commitdiff
|
tree
2012-08-10
Mark Abraham
A
dd
e
d
TIP4P back i
n
to CHARMM27
commit
|
commitdiff
|
tree
2012-07-30
Mar
k
Abraham
Cla
r
ified
r
e
a
sons for
t
ermination
o
f
E
M
commit
|
commitdiff
|
tree
2012-07-24
M
ark
A
b
raham
Cle
a
n up of environment var
i
ab
l
es
commit
|
commitdiff
|
tree
2012-06-19
Mar
k
Abraham
Merge "Fixe
s
#882 -
l
oop
i
ng
bu
g
in trxio
.
c" i
n
to
rel
e
a
se
.
.
.
commit
|
commitdiff
|
tree
2012-06-15
Mark Abraha
m
Qui
e
t linker o
n
BlueGene
commit
|
commitdiff
|
tree
2012-06-15
M
a
r
k Abraham
Fix g_
l
ie counti
n
g
la
s
t frame twice
commit
|
commitdiff
|
tree
2012-06-06
Mark Abraham
Wo
r
k around failure of endianness te
s
ting on
B
l
u
eGene
commit
|
commitdiff
|
tree
2012-06-06
Mark Abraham
Fix
end
i
an test
f
u
nc
t
io
n
ality
commit
|
commitdiff
|
tree
2012-06-04
Mark Abraham
Added
m
ore suggested strategi
e
s to erro
r
message
commit
|
commitdiff
|
tree
2012-05-31
Mar
k
A
b
raham
Ma
d
e mdrun more verbose
a
bout
P
ME
s
plit
commit
|
commitdiff
|
tree
2012-05-26
Ma
r
k Abraham
Continu
i
ng to fix threading on Cygwin
commit
|
commitdiff
|
tree
2012-04-28
Mark A
b
r
a
ham
Merge "R
e
move checks based on
G
e
n
e
rator" into release
.
.
.
commit
|
commitdiff
|
tree
2012-04-28
M
a
rk Abraham
Merge "Fi
x
ver
s
i
on i
n
fo generation for a
u
t
oco
n
f
.
" into
.
.
.
commit
|
commitdiff
|
tree
2012-04-19
Mark Abraham
Various improv
e
ments to shell
cod
e
commit
|
commitdiff
|
tree
2012-04-18
Mark Abr
a
ham
Removed outdated #includes
commit
|
commitdiff
|
tree
2012-04-17
M
ark Abraham
Add
e
d Wi
n
dows-s
p
ecific #defines, and
u
se t
h
em
commit
|
commitdiff
|
tree
2012-04-17
Mark Ab
r
aham
R
e
name gmx
c
onfig
.
h to gmx_header_config
.
h
commit
|
commitdiff
|
tree
2012-04-14
Mark Abraham
Described default o
u
tput behaviour
commit
|
commitdiff
|
tree
2012-04-14
Ma
r
k
Ab
r
aham
Clarif
i
ed warning message
commit
|
commitdiff
|
tree
2012-04-14
M
ark Abrah
a
m
Cl
a
r
ified
warni
n
g
s
trin
g
commit
|
commitdiff
|
tree
2012-04-11
Ma
r
k Ab
r
ah
a
m
Introduce i
n
clude/gmxconfig
.
h
commit
|
commitdiff
|
tree
2012-04-10
Mark
A
braha
m
Made g_helix sensit
i
v
e
to
CHARMM atom na
m
ing
commit
|
commitdiff
|
tree
2012-04-10
M
ark
Abraham
Permit
threads
b
uild on Cyg
w
i
n
commit
|
commitdiff
|
tree
2012-04-09
M
a
rk Abraham
Documentation and erro
r
me
s
sage enhancem
e
nts
commit
|
commitdiff
|
tree
2012-04-09
M
a
rk
A
braha
m
Lots of manual up
d
ates
commit
|
commitdiff
|
tree
2012-04-09
M
ark Abraham
Consol
i
dated docum
e
ntation of
.
mdp rest
r
ain
t
options
commit
|
commitdiff
|
tree
2012-04-02
Ma
r
k Abraham
Improved p
d
b2gmx error message
commit
|
commitdiff
|
tree
2012-04-02
Mark
A
braham
Kee
p
CM
a
ke
q
u
iet about a Cygwin issue
commit
|
commitdiff
|
tree
2012-03-18
M
a
r
k Abraham
Warnings against equilib
r
ati
n
g with P-R
P
-
co
u
p
l
ing
commit
|
commitdiff
|
tree
2012-03-15
Mark Abraham
Clar
i
fied
wording of d
o
c
u
mentation
commit
|
commitdiff
|
tree
2012-03-14
Mark Abraham
Cha
n
ged cry
p
t
ic e
r
r
o
r
messages about disk quota
commit
|
commitdiff
|
tree
2012-03-09
Mar
k
Abraham
More editorial fixes to t
o
o
l
documentatio
n
commit
|
commitdiff
|
tree
2012-03-09
Mark
A
b
r
aham
Editorial changes to tools doc
u
m
e
ntation
commit
|
commitdiff
|
tree
2012-03-08
M
ark Abraham
Improved warning not
e
w
ith D
D
and periodic m
o
lecules
commit
|
commitdiff
|
tree
2012-03-08
Mark Abra
h
am
Made des
c
ription strin
g
fo
r
g
_select -select clearer
commit
|
commitdiff
|
tree
2012-03-08
Mark Abraham
I
mproved cryptic erro
r
message
commit
|
commitdiff
|
tree
2012-02-24
Mark Abraham
Minor fo
r
matting fi
x
e
s
to
.
mdp option doc
u
me
n
tation
commit
|
commitdiff
|
tree
2012-02-23
M
a
rk Abraham
Fix p
d
b2gm
x
-
cmap in cor
n
er
c
a
ses
commit
|
commitdiff
|
tree
2012-02-10
M
ark Ab
r
aham
Fixed g_sham using more than
three dim
e
ns
i
on
s
commit
|
commitdiff
|
tree
2012-02-10
Mark Abr
a
ham
Integer multiplication that checks for overfl
o
w
commit
|
commitdiff
|
tree
2012-02-01
M
a
r
k
Ab
r
aham
Fixed trjc
o
nv
-
sub
commit
|
commitdiff
|
tree
2012-02-01
Mark
Abraham
Fixed error m
e
ssage to id
e
ntify t
h
e corr
e
c
t
file
commit
|
commitdiff
|
tree
2012-02-01
Mark Abraham
Improved
e
rror mes
s
age
commit
|
commitdiff
|
tree
2012-01-31
Mark Abraham
Merge "Corrected use
o
f ?: in conditional" into re
l
ease
.
.
.
commit
|
commitdiff
|
tree
2012-01-31
Ma
r
k A
b
r
aham
Made
e
r
ror message even more
explicit
commit
|
commitdiff
|
tree
2012-01-31
Mark Abraham
C
o
r
recte
d
use
of ?: in conditiona
l
commit
|
commitdiff
|
tree
2012-01-14
Mark Abr
a
ham
Merge "Rem
o
v
e
use of FindMP
I
.
cmake" into re
l
ea
s
e-4-
6
commit
|
commitdiff
|
tree
2012-01-14
Mark Abraham
Merge "Re
m
ov
i
ng ou
t
dated
v
s
ite comment
"
into release-4-6
commit
|
commitdiff
|
tree
2012-01-14
Mark A
b
r
aham
Remov
e
us
e
of
FindMPI
.
cmake
commit
|
commitdiff
|
tree
2012-01-10
Ma
r
k Abraham
Fixed u
s
e of isfinite
and _isfi
n
ite
commit
|
commitdiff
|
tree
2012-01-09
Mark Abraha
m
Fixed
MSVC
c
ompiling wit
h
plug-i
n
su
p
port
commit
|
commitdiff
|
tree
2012-01-09
Mark A
b
raham
Fixed
u
se
o
f _
s
n
printf_s with MSVC
commit
|
commitdiff
|
tree
2012-01-07
Mark Abraha
m
Made use of VMD plugins more robust
commit
|
commitdiff
|
tree
2012-01-04
M
ark Abraham
Adde
d
CMake Toolchain
f
ile fo
r
BlueGene/P
commit
|
commitdiff
|
tree
2011-12-29
Mark Abr
a
h
a
m
Doc
u
mented the function
o
f g_clust
e
r -cl -no
a
v
commit
|
commitdiff
|
tree
2011-12-14
Mark A
b
raham
Re-fixed static linki
n
g
o
f maths librari
e
s under
U
N
IX
commit
|
commitdiff
|
tree
2011-12-13
Mark Abraham
Converted macro usage
f
or
re
a
dability
commit
|
commitdiff
|
tree
2011-12-13
Mark Abraham
Relaxed s
o
me
a
s
sumptions
a
bou
t
trajec
t
or
y
t
imes
commit
|
commitdiff
|
tree
2011-12-12
Mark
Abrah
a
m
Fixed macr
o
s that end
e
d
in sem
i
colons
commit
|
commitdiff
|
tree
2011-11-25
Ma
r
k Abraha
m
C
hanged cryptic
variable names
commit
|
commitdiff
|
tree
2011-11-24
M
a
rk
Abraham
O
n
ly analyse angle
transitions for dih
e
dral angles
commit
|
commitdiff
|
tree
2011-11-24
Ma
r
k Abr
a
ham
Adde
d
p
r
o
t
e
ct
i
ve pre
p
rocessor dir
e
ctives
commit
|
commitdiff
|
tree
2011-11-23
Mark Abr
a
h
a
m
Fixed g
_
an
g
le -f -or
to copy times from -f to
-or
commit
|
commitdiff
|
tree
2011-11-02
Mark Abraham
Fix f
o
r GB,
d
o
u
ble,
SSE2 and optimized kern
e
ls
commit
|
commitdiff
|
tree
2011-11-01
M
a
rk Abraham
Tr
i
gger
c
orre
c
t kernel
s
under C
y
g
win
commit
|
commitdiff
|
tree
2011-10-27
Mark
Abraham
Made reading
o
f binary matri
c
es more
r
o
b
ust
commit
|
commitdiff
|
tree
2011-10-19
Mark Abraham
Corrected charge of CHARMM zinc ion to +
2
commit
|
commitdiff
|
tree
2011-10-13
Mark Ab
r
a
h
am
Changed default value for
g
_anaeig -last to -1
commit
|
commitdiff
|
tree
2011-10-06
M
a
rk
Abrah
a
m
Removed erroneous use
of
M
ASSV o
n
BlueGene
commit
|
commitdiff
|
tree
2011-10-06
Mark Abraham
Fi
x
es for G
B
kernel
commit
|
commitdiff
|
tree
2011-09-30
Mark Abraham
Removed duplicate CMake
f
unctionality
commit
|
commitdiff
|
tree
2011-09-27
M
ark Abraham
Added ti
p
for
co
n
verting
.
xp
m
to something use
f
ul
commit
|
commitdiff
|
tree
2011-09-27
Mark Abraha
m
Removed
a
utotoo
l
s
and refe
r
e
n
ces to t
h
em
.
commit
|
commitdiff
|
tree
2011-09-26
Mark Abraham
Dropped some hi
n
ts in the documentation
commit
|
commitdiff
|
tree
2011-09-26
Mark Abraham
Rem
o
ved CM
a
ke warning for recent Ope
n
MPI vers
i
on
s
commit
|
commitdiff
|
tree
2011-09-23
Ma
r
k Abrah
a
m
Minor house-keepin
g
commit
|
commitdiff
|
tree
2011-09-15
Mark Abraham
Fix
tr
j
conv -sub
commit
|
commitdiff
|
tree
2011-09-15
Mark Abraham
Warning about trjconv -sub needing many files open
commit
|
commitdiff
|
tree
2011-09-15
Mar
k
Abraham
g_
s
ham -mda
t
a is an input fi
l
e, not
o
utput file
commit
|
commitdiff
|
tree
2011-09-14
Mark Abrah
a
m
Format warning
b
ett
e
r
commit
|
commitdiff
|
tree
2011-09-13
Mark
A
braham
Fix
pdb
2
gmx
-
debug a
n
d
.
hdb files
commit
|
commitdiff
|
tree
2011-09-13
Mark
A
braham
Fix for CMake finding LA
P
ACK
commit
|
commitdiff
|
tree
2011-09-13
Mark Abraha
m
Added ACE and C
T
3
to CHARMM27 am
i
noacids
.
rt
p
commit
|
commitdiff
|
tree
2011-09-13
Mark Ab
r
aham
Fixed
c
h
a
r
ge groups of CHARMM27
D
N
A/RNA
t
erminal H
commit
|
commitdiff
|
tree
2011-09-13
Mark Abraham
Fixes
f
or CMake
finding FO
R
TRAN library n
a
mes on P
O
W
E
R
6
commit
|
commitdiff
|
tree
2011-09-06
Mark Ab
r
aham
Fix bug with large ints
w
i
thout MPI_IN_PLACE
commit
|
commitdiff
|
tree
2011-09-01
Ma
r
k Abraham
Made grompp note abo
u
t non
-
z
ero ch
a
r
g
e
m
ore
u
seful
commit
|
commitdiff
|
tree
2011-09-01
Mar
k
Abr
a
ham
R
e
-implemented gen
e
rating de
f
aul
t
p
r
o
t
ein index groups
commit
|
commitdiff
|
tree
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