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Improved error message
2012-02-01
Mark Abraham
Improve
d
error mess
a
ge
commit
|
commitdiff
|
tree
2012-01-31
M
a
r
k
Abraham
Made er
r
or message
even
m
ore explicit
commit
|
commitdiff
|
tree
2012-01-10
Mark Abraham
Fixed u
s
e of isfinit
e
and _isfinite
commit
|
commitdiff
|
tree
2012-01-04
Mark Abra
h
am
Added CMake To
o
l
c
hain file for BlueGene/P
commit
|
commitdiff
|
tree
2011-12-29
M
a
rk Abra
h
am
Documen
t
e
d the
fun
c
tion of
g
_cluster
-
cl
-
noa
v
commit
|
commitdiff
|
tree
2011-12-14
Mark Ab
r
aham
Re-fixed
s
tati
c
linking of m
a
ths
li
b
raries under
U
N
IX
commit
|
commitdiff
|
tree
2011-12-13
M
a
rk Abra
h
a
m
R
elaxed
som
e
assumptions about trajectory
t
i
m
es
commit
|
commitdiff
|
tree
2011-11-23
Mark Ab
r
aham
Fi
x
ed g_
a
ngle -f -o
r
to c
o
py times from -f to -or
commit
|
commitdiff
|
tree
2011-11-02
M
a
rk Abraham
Fi
x
for GB, double,
S
SE2
a
nd optimized kern
e
l
s
commit
|
commitdiff
|
tree
2011-11-01
Mark Ab
r
aham
Trigger c
o
r
r
ect kernels
u
nde
r
Cygwin
commit
|
commitdiff
|
tree
2011-10-27
Mark Abra
h
am
M
a
de r
e
ading of bi
n
a
ry ma
t
rices more robust
commit
|
commitdiff
|
tree
2011-10-19
Mark Abraham
Corrected c
h
a
r
ge of CHARMM zinc ion to +2
commit
|
commitdiff
|
tree
2011-10-06
Mark Abraham
Removed errone
o
u
s use
of MASSV o
n
BlueGene
commit
|
commitdiff
|
tree
2011-10-06
Mark
Abr
a
h
a
m
Fixe
s
fo
r
GB ke
r
n
e
l
commit
|
commitdiff
|
tree
2011-09-27
Mark Abraham
Ad
d
ed tip for converting
.
x
p
m to
s
omething us
e
ful
commit
|
commitdiff
|
tree
2011-09-26
Mark
A
b
r
aham
D
r
o
p
ped some hints in the
d
ocumentati
o
n
commit
|
commitdiff
|
tree
2011-09-26
Mark Abra
h
am
R
e
m
o
v
ed CMake warnin
g
for
recent Ope
n
MP
I
vers
i
ons
commit
|
commitdiff
|
tree
2011-09-15
Mark Abraham
Fix trjconv -sub
commit
|
commitdiff
|
tree
2011-09-15
Mar
k
A
b
rah
a
m
Warning
a
b
o
ut trjconv -su
b
ne
e
ding many files open
commit
|
commitdiff
|
tree
2011-09-15
Mark Abra
h
am
g_
s
ham -
m
d
a
t
a is an input file, not output f
i
le
commit
|
commitdiff
|
tree
2011-09-14
Mark Abraham
For
m
at
warnin
g
be
t
t
er
commit
|
commitdiff
|
tree
2011-09-13
M
ark
A
bra
h
a
m
Fix pdb2gmx -
d
ebug and
.
hd
b
f
i
l
es
commit
|
commitdiff
|
tree
2011-09-13
Mark
A
braham
Fix for C
M
a
k
e
fin
d
ing LAPACK
commit
|
commitdiff
|
tree
2011-09-13
Mark Abraham
Added ACE an
d
CT3 to CHARMM27 aminoacid
s
.
rtp
commit
|
commitdiff
|
tree
2011-09-13
Ma
r
k Abraha
m
Fixed
c
harge groups of CH
A
RMM27
DNA/RNA terminal H
commit
|
commitdiff
|
tree
2011-09-13
Mark A
b
raham
F
ixes
for CMak
e
finding F
O
RTRAN library names on POWER6
commit
|
commitdiff
|
tree
2011-09-06
Mark Abraham
Fix bug with
l
arge ints without MPI_IN_PL
A
CE
commit
|
commitdiff
|
tree
2011-09-01
Mar
k
Abraham
M
a
de gromp
p
no
t
e abo
u
t
n
on-zero charge
m
ore us
e
ful
commit
|
commitdiff
|
tree
2011-09-01
Ma
r
k Abraham
Re
-
i
m
ple
m
ented gen
e
rating
d
efault
pr
o
tein i
n
dex group
s
commit
|
commitdiff
|
tree
2011-09-01
Mark
A
braham
Adjust
e
d co
n
structi
o
n of
default index
g
roups
commit
|
commitdiff
|
tree
2011-09-01
Mark Abraham
Fixed
comm
e
nt
commit
|
commitdiff
|
tree
2011-08-23
Ma
r
k Abraham
Fixed
g
_
d
isre dereferencin
g
cr
commit
|
commitdiff
|
tree
2011-08-23
Mark Abraham
Typo fix
commit
|
commitdiff
|
tree
2011-08-19
Mark Abraham
Explained terminal residues and AMBER in pdb2gmx -h
commit
|
commitdiff
|
tree
2011-08-16
Mark
Abraham
Made fr
e
e energ
y
per
t
urbation w
o
rk
with CMAP
commit
|
commitdiff
|
tree
2011-08-03
Mark Ab
r
aham
F
i
x
e
d
output bug
i
n demux
.
pl
commit
|
commitdiff
|
tree
2011-07-17
Mark A
b
raham
St
r
eamli
n
ed sma
l
l part of pd
b
2gmx
commit
|
commitdiff
|
tree
2011-07-15
Mar
k
Abraha
m
R
e
a
d
i
n
g a
.
g96 trajectory
now causes
f
ata
l
error
commit
|
commitdiff
|
tree
2011-07-11
Ma
r
k A
b
raham
F
ix some identifier nam
i
ng issues in last
c
omm
i
t
commit
|
commitdiff
|
tree
2011-07-11
M
ark Abraham
Avoided
so
m
e inte
g
er overflow
s
commit
|
commitdiff
|
tree
2011-07-08
Ma
r
k Abrah
a
m
Cla
r
ified
u
se of
O
PLS/AA zwitterion termi
n
i
commit
|
commitdiff
|
tree
2011-07-08
Mar
k
Ab
r
aha
m
Fixed
i
m
p
roper fi
l
e close with GB
and md
r
un
-
debug
commit
|
commitdiff
|
tree
2011-07-08
Mark
A
bra
h
am
Made
pdb
2
gmx error
m
essa
g
e less cr
y
ptic
commit
|
commitdiff
|
tree
2011-06-29
M
ark Abr
a
h
am
Revert "draft"
commit
|
commitdiff
|
tree
2011-06-29
Ma
r
k Abr
a
ham
Improved
e
rror message and documenta
t
ion
commit
|
commitdiff
|
tree
2011-06-29
Mark Abraha
m
d
r
aft
commit
|
commitdiff
|
tree
2011-06-21
Ma
r
k Abraham
Expanded LINCS warni
n
g
text
commit
|
commitdiff
|
tree
2011-06-07
Ma
r
k Abraha
m
F
i
xed spelli
n
g of repr
o
d
ucible
commit
|
commitdiff
|
tree
2011-05-11
Mark
A
braham
Add
e
d reference to g_s
a
s -h
commit
|
commitdiff
|
tree
2011-05-11
Mark Abraham
Clea
n
ed up g_sas help text
commit
|
commitdiff
|
tree
2011-05-09
Mark Abrah
a
m
A
d
ded hint abo
u
t call
i
ng trjconv
more than once
commit
|
commitdiff
|
tree
2011-05-09
Mark
A
braha
m
Spa
c
ed out paragraphs in t
r
j
co
n
v
h
e
lp
commit
|
commitdiff
|
tree
2011-05-02
Mark Abraham
Removed duplicate
d
ef
i
nit
i
on of md_print_warning()
commit
|
commitdiff
|
tree
2011-05-01
Mark Abraha
m
Fixed de
s
cription of
.
mdp
option to "h
-
bonds
"
commit
|
commitdiff
|
tree
2011-04-14
Ma
r
k Abraham
Remo
v
ed unnecessary #i
n
clud
e
s
commit
|
commitdiff
|
tree
2011-04-14
Mark Abraha
m
Deleted
d
uplicated c
o
de
commit
|
commitdiff
|
tree
2011-04-14
Ma
r
k Abr
a
ham
Moved various support fu
n
c
t
i
ons for do_md
into mdlib
commit
|
commitdiff
|
tree
2011-04-14
Mark
A
b
r
aham
Mo
v
e
d i
t
e
r
ate
d
-constrain
t
s
code into
mdlib
commit
|
commitdiff
|
tree
2011-04-14
Mark A
b
raham
Moved heuristic neighbor-list
c
o
d
e into m
d
lib
commit
|
commitdiff
|
tree
2011-04-14
M
a
rk Abraham
Fixed code duplication
commit
|
commitdiff
|
tree
2011-04-14
Mark
A
b
r
aham
Fi
x
ed header #i
f
n
def t
e
s
t
commit
|
commitdiff
|
tree
2011-03-30
Mark Abraham
Remo
v
ed useless const
q
u
a
lifi
e
r
commit
|
commitdiff
|
tree
2011-03-30
Mark Abraham
Suppress
e
d Cygwin C
-
o
n
ly c
o
mpiler warnings
commit
|
commitdiff
|
tree
2011-03-26
Mark Abraham
Fixed g_cluster logic er
r
or
commit
|
commitdiff
|
tree
2011-03-26
Mark Abraham
Mad
e
gmx_
r
m
p
bc_t object funct
i
o
n
s no
t
segf
a
u
l
t
commit
|
commitdiff
|
tree
2011-03-26
M
a
rk
A
braham
Fixed matio
.
c sfree() that
m
ade
DvdS cry
.
commit
|
commitdiff
|
tree
2011-03-08
M
a
rk Abraham
Added grompp n
o
te about avoiding zero-step EM
commit
|
commitdiff
|
tree
2011-02-16
Mark Abraham
C
l
arifie
d
so
u
r
c
e
of g_rmsf reference frame
commit
|
commitdiff
|
tree
2011-02-13
Mark Abraham
Ad
d
ed
w
ork
a
round for F
_
GB13 duplicates
commit
|
commitdiff
|
tree
2011-02-13
Mark Abraham
Fixed erron
e
ous
f
l
o
ati
n
g-point co
m
paris
o
n
commit
|
commitdiff
|
tree
2011-02-12
M
ark A
b
raham
Added note
a
bout do
i
n
g
repeat invocations of
g
enbox
commit
|
commitdiff
|
tree
2011-02-11
Mark
Abraham
Removed
a
n
c
i
ent CVS tag lines
commit
|
commitdiff
|
tree
2011-02-11
Mark Ab
r
aham
U
s
ed
s
ome s
p
acing to m
a
ke co
d
e
readable
commit
|
commitdiff
|
tree
2011-02-11
M
a
rk Abraham
Used
symbolic constant more consistently
commit
|
commitdiff
|
tree
2011-02-11
Mar
k
Abraham
Made the "multiple set
t
les" fatal error
mo
r
e hel
p
ful
commit
|
commitdiff
|
tree
2011-02-02
Mark
A
brah
a
m
Fixed
m
inor iss
u
e with replica exc
h
ange
commit
|
commitdiff
|
tree
2011-01-28
Mark Abr
a
ham
A
d
ded fo
r
gotten fi
l
e
commit
|
commitdiff
|
tree
2011-01-28
Mar
k
Abraha
m
Turned g_options into
a
normal GROMACS tool
commit
|
commitdiff
|
tree
2011-01-28
Mark Ab
r
aham
Renamed src/to
o
ls/option
s
.
c
commit
|
commitdiff
|
tree
2011-01-28
M
ark Abraham
Impr
o
v
e
d
grompp docu
m
entat
i
on
commit
|
commitdiff
|
tree
2011-01-25
M
ark Abraham
Impro
v
e
d
genion -h
commit
|
commitdiff
|
tree
2011-01-25
Ma
r
k Abraha
m
Relocated
s
ome t_matr
i
x documentation
commit
|
commitdiff
|
tree
2011-01-25
Mar
k
Abra
h
am
Improved do
_
dssp -ssdump ou
t
put
commit
|
commitdiff
|
tree
2011-01-25
Mark Abraham
Im
p
r
o
ved d
o
_dss
p
-
s
c output
commit
|
commitdiff
|
tree
2011-01-23
M
ark Abra
h
am
Remove g_high
w
ay
from list of pro
g
ra
m
s
commit
|
commitdiff
|
tree
2011-01-23
M
ark Abraham
Improved conversion of
documentat
i
on to LaTeX
commit
|
commitdiff
|
tree
2011-01-23
Mark
Abraham
Improved
consistency of text style usage
commit
|
commitdiff
|
tree
2011-01-23
Mark Abraham
Min
o
r
wordin
g
f
i
xes
commit
|
commitdiff
|
tree
2011-01-23
M
a
rk Abra
h
am
Mov
e
d
options
.
c to
t
ools su
b
dir
commit
|
commitdiff
|
tree
2011-01-23
Ma
r
k Abraham
c
make: ad
d
e
d
bac
k
g
sl s
u
pport (GMX_GSL, disabled b
y
.
.
.
commit
|
commitdiff
|
tree
2011-01-23
Christoph Junghans
c
m
ake:
a
dded
GMX_XML
to fu
l
ly disable xml
s
u
pport
commit
|
commitdiff
|
tree
2011-01-23
Christoph J
u
nghans
cmak
e
: a
d
d support f
o
r ext
e
rna
l
blas/lapack
commit
|
commitdiff
|
tree
2011-01-20
Mark Abr
a
ham
Added N
H
E to
OPLS/AA pdb2gmx
hydrogen database
commit
|
commitdiff
|
tree
2011-01-20
Mark Abrah
a
m
M
a
d
e
gmxdump error
messag
e
clearer
.
commit
|
commitdiff
|
tree
2011-01-18
Mark A
b
raham
Impro
v
ed
.
mdp file commen
t
abou
t
t
h
e 'define' fie
l
d
commit
|
commitdiff
|
tree
2011-01-17
M
ark
A
br
a
ha
m
Fix Ang
s
trom <=> nm err
o
r in
d
ocumentation
commit
|
commitdiff
|
tree
2011-01-13
Mark Abraham
Made s
r
c
/
kernel/repl
_
ex
.
c legible
commit
|
commitdiff
|
tree
2011-01-07
M
ark Abr
a
ha
m
A
dded not
e
t
hat g
_
msd -mol d
o
es treat
P
B
C (b
y
making
.
.
.
commit
|
commitdiff
|
tree
2011-01-07
Mark Abraham
I
m
ple
m
ented eff
e
c
tive
te
s
t
for MPI_IN_PLACE, than
k
s
.
.
.
commit
|
commitdiff
|
tree
2011-01-06
Ma
r
k Abraham
Stop CMake d
e
f
a
u
l
ting to
t
urning off
c
ompiler warnings
.
.
.
commit
|
commitdiff
|
tree
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