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fixes issues with pressure control and infrequent evaluation
2013-01-16
M
ichae
l
Shirts
fi
x
es issues
with press
u
re
c
ontrol a
n
d infr
e
quent evaluation
commit
|
commitdiff
|
tree
2013-01-14
Ma
r
k Abraham
Hid
nb
n
x
n
kernel n
a
mes
b
ehind a l
o
okup func
t
ion
commit
|
commitdiff
|
tree
2013-01-13
Mark Abraham
Manag
e
Bl
u
eGene/Q configuration
commit
|
commitdiff
|
tree
2013-01-13
Mark Abraha
m
R
e
-organize BlueGe
n
e
too
l
chain files
commit
|
commitdiff
|
tree
2013-01-13
Mar
k
Abraham
Ch
a
nged defau
l
t
s
f
o
r build
i
ng share
d
libraries
commit
|
commitdiff
|
tree
2012-12-20
Michael Sh
i
rts
Fix f
o
r t
h
e pres
s
ure in MTTK
w
ith constraints +
d
ispe
r
sion
commit
|
commitdiff
|
tree
2012-12-19
Mark
Abraham
Removed orphan file
commit
|
commitdiff
|
tree
2012-12-19
M
a
rk Abraham
Av
o
i
d
using unde
f
ined CMake variables
commit
|
commitdiff
|
tree
2012-12-13
Mark A
b
raham
Fix typo
commit
|
commitdiff
|
tree
2012-12-06
Mark
A
br
a
ham
Apply LGP
L
li
c
ense to new fi
l
es
commit
|
commitdiff
|
tree
2012-12-06
Mark Abraham
Updates for inst
a
ll guide
commit
|
commitdiff
|
tree
2012-12-06
Michael
S
h
irts
R
e
m
o
ving (inaccurate) virial t
e
m
perature calc
.
commit
|
commitdiff
|
tree
2012-12-06
Mark Abrah
a
m
Eliminate
confusion
from pkgconfig FFTW
detec
t
ion
commit
|
commitdiff
|
tree
2012-12-05
C
hristop
h
Junghans
fixed
o
bsole
t
e gm
x
_
fa
t
al in Op
e
nMM b
u
ild
commit
|
commitdiff
|
tree
2012-12-05
Mar
k
Abraham
R
e
-ap
p
ly -dev version name
b
etween beta 1 an
d
beta 2
commit
|
commitdiff
|
tree
2012-12-05
Mark Ab
r
aham
Keep FindC
U
DA
quiet when it is
n
ot useful
commit
|
commitdiff
|
tree
2012-12-05
E
rik Marklu
n
d
F
ixe
d
labelling of
g
_hbond pl
o
ts
commit
|
commitdiff
|
tree
2012-11-29
Ma
r
k Abraham
In
i
tial commit
of n
e
w in
s
tall guide
commit
|
commitdiff
|
tree
2012-11-29
Mar
k
Abraham
Bump version to 4
.
6-beta1
commit
|
commitdiff
|
tree
2012-11-29
M
ark Abr
a
ham
Added
.
gi
t
i
gn
o
re
f
o
r ke
r
nel generat
i
on
commit
|
commitdiff
|
tree
2012-11-29
Mark A
b
raha
m
Fixing issu
e
w
i
t
h
GPU detection r
e
port
i
n
g
commit
|
commitdiff
|
tree
2012-11-26
M
a
rk Abraham
Clean up so
m
e
mathematica
l
co
n
stants
commit
|
commitdiff
|
tree
2012-11-16
Erik Lindahl
SSE2 s
i
ngle-pre
c
i
s
i
on kerne
l
s
commit
|
commitdiff
|
tree
2012-11-10
Mark Ab
r
aham
Fix broken ma
n
ual formatting
commit
|
commitdiff
|
tree
2012-11-08
Erik Lind
a
hl
Infra
s
tructure
f
or new
gr
o
up kernel
s
, and new C ke
r
nels
commit
|
commitdiff
|
tree
2012-10-13
Mark
A
b
raham
Fixed install-xxx
functiona
l
ity
b
roken
i
n 9628e
2
7d
commit
|
commitdiff
|
tree
2012-10-12
Michae
l
Shirts
Fixing i
s
sues
with replica
e
xchange
...minor house-keeping noticed by
Mark Abraham
.
commit
|
commitdiff
|
tree
2012-09-24
Ma
r
k Abraham
Fix REM
D
use of gmx
_
large_i
n
t
_
t for #s
t
eps variable
commit
|
commitdiff
|
tree
2012-09-17
Mark Abraham
Made
c
onstruction of parallel filena
m
es
less noisy
commit
|
commitdiff
|
tree
2012-09-10
Ma
r
k Abraham
Corrected REMD
c
itation
commit
|
commitdiff
|
tree
2012-08-31
Mark Abraham
Upda
t
e use of C
P
ack component
s
and ad
d
i
nstal
l
targe
t
s
commit
|
commitdiff
|
tree
2012-08-31
Mark A
b
r
aha
m
I
mproved pdb2g
m
x
output
commit
|
commitdiff
|
tree
2012-08-28
Mark Abra
h
a
m
Document
c
orrect comm_mode optio
n
commit
|
commitdiff
|
tree
2012-08-14
Mar
k
Abraham
Explicitly
noted an issue
wi
t
h
u
se of genbox -maxso
l
commit
|
commitdiff
|
tree
2012-08-14
M
ark Abr
a
h
a
m
D
o
n't s
i
l
e
ntly accept genbox -n
m
ol without
-c
i
commit
|
commitdiff
|
tree
2012-08-11
Mark Abraha
m
Fixing of things a
s
sociated with
a
m
i
n
oa
c
id
.
rtp head
e
r
commit
|
commitdiff
|
tree
2012-08-10
Ma
r
k Abraham
A
dded TIP4P
b
a
ck into CHARMM27
commit
|
commitdiff
|
tree
2012-07-31
Michael Shirt
s
Adde
d
a
ch
e
ck
for efep that w
a
s m
i
s
s
ing
.
commit
|
commitdiff
|
tree
2012-07-30
Mark Abrah
a
m
Clarified reasons for terminat
i
on of EM
commit
|
commitdiff
|
tree
2012-07-24
Mark Ab
r
aham
Cle
a
n up of environment
va
r
ia
b
les
commit
|
commitdiff
|
tree
2012-06-15
Mark Abraha
m
Quiet linker on
B
lueGene
commit
|
commitdiff
|
tree
2012-06-15
M
ark
Abraham
Fix g_lie counting last frame twice
commit
|
commitdiff
|
tree
2012-06-06
Mark Abraham
Work
a
round
f
ailure of endia
n
ness testi
n
g on Blue
G
ene
commit
|
commitdiff
|
tree
2012-06-06
Mar
k
Abraha
m
F
i
x endian t
e
st functio
n
ality
commit
|
commitdiff
|
tree
2012-06-04
Mar
k
Abraham
Added more
suggested strategies to
e
r
r
or message
commit
|
commitdiff
|
tree
2012-05-31
M
ark Abraha
m
Made mdrun more verbose about PME split
commit
|
commitdiff
|
tree
2012-05-26
Mark
Abraham
Continui
n
g
t
o
f
i
x thr
e
ading on C
y
gwin
commit
|
commitdiff
|
tree
2012-04-19
Mark Abraham
Various improv
e
me
n
ts to
shell c
o
de
commit
|
commitdiff
|
tree
2012-04-18
Mark Ab
r
aham
Remove
d
outdated #i
n
cludes
commit
|
commitdiff
|
tree
2012-04-17
Mark Abraham
Adde
d
W
indo
w
s-specific #defines, and u
s
e
them
commit
|
commitdiff
|
tree
2012-04-17
Mark Abraham
Rename g
m
xconfig
.
h to gmx_
h
eader_config
.
h
commit
|
commitdiff
|
tree
2012-04-14
Mark Abraham
Described default output b
e
h
a
viour
commit
|
commitdiff
|
tree
2012-04-14
Mark Abra
h
am
Clarifi
e
d war
n
ing message
commit
|
commitdiff
|
tree
2012-04-14
Mark A
b
raham
C
l
arified warning string
commit
|
commitdiff
|
tree
2012-04-11
M
a
r
k
Abra
h
am
Introduce inc
l
ude/
g
m
xc
o
nfig
.
h
commit
|
commitdiff
|
tree
2012-04-10
Mark Abraham
M
ade g_helix sensi
t
ive to CHARMM a
t
om
n
am
i
ng
commit
|
commitdiff
|
tree
2012-04-10
Mark
A
braham
P
ermit th
r
eads build on Cygwin
commit
|
commitdiff
|
tree
2012-04-09
Mark
Abr
a
h
am
Docum
e
n
tation
an
d
error message enhancements
commit
|
commitdiff
|
tree
2012-04-09
Mark Ab
r
ah
a
m
Lo
t
s of manual updates
commit
|
commitdiff
|
tree
2012-04-09
Mark Abraham
Consoli
d
a
t
e
d
docum
e
ntation of
.
mdp re
s
traint options
commit
|
commitdiff
|
tree
2012-04-02
M
a
rk Abra
h
a
m
Imp
r
ov
e
d pdb2
g
mx e
r
ror m
e
ssage
commit
|
commitdiff
|
tree
2012-04-02
Ma
r
k Abr
a
ham
Keep CMa
k
e
q
uiet
a
bout
a Cygwin issue
commit
|
commitdiff
|
tree
2012-03-18
M
ark Abrah
a
m
Warn
i
n
g
s again
s
t
equilibrati
n
g
w
i
th P-R P-coupli
n
g
commit
|
commitdiff
|
tree
2012-03-15
Mark Abraham
Cla
r
ified wording of documenta
t
ion
commit
|
commitdiff
|
tree
2012-03-14
Mark Abraham
Change
d
crypti
c
err
o
r mess
a
g
e
s about disk quota
commit
|
commitdiff
|
tree
2012-03-09
Mark Abraham
More e
d
it
o
r
ial f
i
xes to tool d
o
cumentation
commit
|
commitdiff
|
tree
2012-03-09
M
a
r
k Abraham
E
ditorial
c
hanges t
o
tools
d
ocumentation
commit
|
commitdiff
|
tree
2012-03-08
Mar
k
Abraham
Improved wa
r
ning no
t
e with D
D
and periodi
c
mol
e
c
u
les
commit
|
commitdiff
|
tree
2012-03-08
Ma
r
k Abraham
Made descri
p
tion
string
f
or g_select -select clearer
commit
|
commitdiff
|
tree
2012-03-08
Mark Abraham
Im
p
rove
d
c
r
yptic error message
commit
|
commitdiff
|
tree
2012-02-24
Mark
A
brah
a
m
Minor for
m
atting fix
e
s to
.
mdp option
doc
u
me
n
tat
i
on
commit
|
commitdiff
|
tree
2012-02-23
Mar
k
Abrah
a
m
F
i
x
pdb2gm
x
-cm
a
p
in co
r
ner cases
commit
|
commitdiff
|
tree
2012-02-10
Mark Ab
r
a
h
am
Fixed g_sh
a
m
u
si
n
g more
t
h
a
n t
h
ree dime
n
sions
commit
|
commitdiff
|
tree
2012-02-10
M
a
rk Abraham
Integer multiplic
a
ti
o
n that
ch
e
ck
s
f
o
r
ov
e
rflow
commit
|
commitdiff
|
tree
2012-02-01
M
ar
k
Abraha
m
Fixed trjco
n
v -sub
commit
|
commitdiff
|
tree
2012-02-01
Mark Abraham
Improved error message
commit
|
commitdiff
|
tree
2012-01-31
Mark
Abraham
Made error mess
a
ge even mor
e
e
x
plicit
commit
|
commitdiff
|
tree
2012-01-31
Mark Abraham
Corrected use
o
f ?: in c
o
n
d
i
t
ional
commit
|
commitdiff
|
tree
2012-01-14
Mark
Abraham
Remove use of FindMPI
.
cmake
commit
|
commitdiff
|
tree
2012-01-14
C
hristo
p
h Junghans
CMake improvem
e
nts
commit
|
commitdiff
|
tree
2012-01-10
Mark Abr
a
h
am
F
i
xed use of isfinite and _isfinite
commit
|
commitdiff
|
tree
2012-01-09
Mark Abraham
Fix
e
d MSVC com
p
iling with plu
g
-
in support
commit
|
commitdiff
|
tree
2012-01-09
Mark Abraham
Fixed use
o
f _s
n
printf_s with MSVC
commit
|
commitdiff
|
tree
2012-01-08
R
o
l
and Schulz
Check for VMD plug
i
n
s that t
h
ey are at least ab
i
-version 10
commit
|
commitdiff
|
tree
2012-01-07
Mark Abraham
Made u
s
e of VMD
p
lugins more r
o
bust
commit
|
commitdiff
|
tree
2012-01-04
Mark A
b
raham
Added
CMak
e
Toolchain
f
ile
fo
r
B
lueGen
e
/P
commit
|
commitdiff
|
tree
2011-12-29
Mark
A
bra
h
am
Documented the function of g_cluster -
c
l -noav
commit
|
commitdiff
|
tree
2011-12-14
Mark Abra
h
a
m
Re-fixed static linking
of maths libraries under UNIX
commit
|
commitdiff
|
tree
2011-12-13
Mark
Ab
r
aham
Converted macr
o
usage for readabili
t
y
commit
|
commitdiff
|
tree
2011-12-13
Ma
r
k
Abraham
Relaxed
some
assumption
s
about t
r
ajectory t
i
mes
commit
|
commitdiff
|
tree
2011-12-12
Mark Abra
h
am
Fixed
ma
c
ros that e
n
d
ed
i
n semicol
o
ns
commit
|
commitdiff
|
tree
2011-11-25
Roland Schulz
F
ixes inconsi
s
tent spelling of Git cma
k
e variab
l
es
commit
|
commitdiff
|
tree
2011-11-25
Mark Abra
h
am
Changed c
r
yptic variable
names
commit
|
commitdiff
|
tree
2011-11-23
Mark Ab
r
aham
Fixed g_angle -f -o
r
to c
o
py times from -
f
to -or
commit
|
commitdiff
|
tree
2011-11-02
M
a
rk Ab
r
aham
Fix for GB, double, S
S
E2 and optimized kernels
commit
|
commitdiff
|
tree
2011-11-01
M
a
rk
Abra
h
am
T
r
i
gger
cor
r
ect
k
erne
l
s under Cygwin
commit
|
commitdiff
|
tree
2011-10-27
M
a
r
k Abraham
Made read
i
ng of bina
r
y matrices more r
o
bust
commit
|
commitdiff
|
tree
2011-10-19
Mark
A
b
r
a
h
a
m
Co
r
rected c
h
a
rge of C
H
ARMM zin
c
ion to +2
commit
|
commitdiff
|
tree
2011-10-13
Mark Abr
a
ham
C
hanged def
a
ult va
l
u
e
fo
r
g_anae
i
g -last to
-1
commit
|
commitdiff
|
tree
2011-10-06
Mark Abraham
R
emoved erron
e
ou
s
use of MASSV o
n
BlueGene
commit
|
commitdiff
|
tree
next