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Fixes newly introduced bug in make_ndx.
2015-11-24
Dav
i
d van der S
p
oel
F
i
xes
n
ew
l
y introduce
d
b
u
g
in make_ndx
.
commit
|
commitdiff
|
tree
2015-11-23
D
av
i
d van der Spoel
Moved
domdec st
r
uctures out of commrec
.
h
.
commit
|
commitdiff
|
tree
2015-11-22
D
avid
v
an d
e
r
Spoel
Cleanups in le
g
ac
y
he
a
der
/
t
y
pes/commrec
.
h
commit
|
commitdiff
|
tree
2015-11-21
David van der Spoel
Merged lega
c
yheaders/
t
ype
s
/
q
mmm
r
e
c
.
h into m
d
lib/qmmm
.
h
commit
|
commitdiff
|
tree
2015-11-20
D
a
vid
van der Spoel
Moved legacyheaders/types/g
r
oup
.
h to
m
dtypes
.
commit
|
commitdiff
|
tree
2015-11-20
David van der Spoel
Merged le
g
a
c
yhe
a
ders/types
/
n
s
.
h and
n
blist
.
h to
m
dtypes
.
.
.
commit
|
commitdiff
|
tree
2015-11-20
Davi
d
van d
e
r Spoel
Com
b
ine
enums
.
h and n
a
m
e
s*
.
commit
|
commitdiff
|
tree
2015-11-20
Ma
r
k
Abraham
Split wallcyc
l
e interface
commit
|
commitdiff
|
tree
2015-11-20
D
a
v
i
d van der Spoel
Merged legacy
h
eaders/nr
n
b
.
h
an
d
typ
e
s/nrnb
.
h to gmxlib
.
commit
|
commitdiff
|
tree
2015-11-20
D
a
v
i
d va
n
der Spoel
Moved mdato
m
.
h from legacyheader/types to m
d
ty
p
es
.
commit
|
commitdiff
|
tree
2015-11-15
David van
d
er Sp
o
el
Merged le
g
acyh
e
aders/types/stat
e
.
h into mdtypes/s
t
at
e
.
h
commit
|
commitdiff
|
tree
2015-11-14
Berk H
e
ss
Optim
i
zed the bonde
d
threa
d
force reduction
commit
|
commitdiff
|
tree
2015-11-13
Da
v
id van der Spoel
Moved ge
n
born
.
h
to md
l
ib
commit
|
commitdiff
|
tree
2015-11-12
David van der Spoel
Moved txtdump
.
*
t
o
fi
l
eio
.
commit
|
commitdiff
|
tree
2015-11-12
D
a
vid van der Spoel
M
oved copyrite
.
*
to file
i
o from gmxlib and legacyheaders
.
commit
|
commitdiff
|
tree
2015-10-18
Da
v
i
d van
der Spoel
M
o
v
ed pbc/cut-off related util
i
ties f
r
o
m
t
ypedefs to
.
.
.
commit
|
commitdiff
|
tree
2015-10-15
David van
der Spoel
Freed
memory
in legacy statistics
routine
s
.
commit
|
commitdiff
|
tree
2015-10-15
Berk Hess
Fixed
n
bnxn_4xN performance regre
s
sion
commit
|
commitdiff
|
tree
2015-10-07
Berk
Hess
Fix
b
ugs wit
h
intermol interactio
n
s and DD
commit
|
commitdiff
|
tree
2015-10-03
David va
n
der Spoel
Re
m
o
v
ed simple
.
h
commit
|
commitdiff
|
tree
2015-10-02
D
a
vid van der Spoe
l
R
e
m
ove
d
simple
.
h from nb
_
ker
n
el_av
x
_256_XX
commit
|
commitdiff
|
tree
2015-10-01
Teemu
Murtola
E
n
able time unit
and
s
e
l
ections
i
n ICommandLine
O
ptionsModule
commit
|
commitdiff
|
tree
2015-09-30
D
avid van de
r
S
poel
Removed types/nblist
.
h
and types/ns
g
rid
.
h from typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-30
D
a
v
id van der Spoel
Removed typ
e
s
/mdatom
.
h fr
o
m t
y
pede
f
s
.
h
commit
|
commitdiff
|
tree
2015-09-29
D
a
vid van der
S
p
o
el
Rem
o
ved types/
i
n
p
u
t
rec
.
h
from typedef
s
.
h and
r
el
e
t
ed
.
.
.
commit
|
commitdiff
|
tree
2015-09-29
Mark Abraham
Cle
a
n up of tables code
commit
|
commitdiff
|
tree
2015-09-29
Mark A
b
raham
Move
tab
l
e
s
.
c to new modul
e
and C++
commit
|
commitdiff
|
tree
2015-09-29
David va
n
der Spoel
F
i
xes b
u
g
in the c
o
mputation of Coeffici
e
n
t
of
Thermal
.
.
.
commit
|
commitdiff
|
tree
2015-09-22
David van der Spoel
Removed four
i
ncludes from legacyheaders/
t
ypede
f
s
.
h
commit
|
commitdiff
|
tree
2015-09-22
Dav
i
d van
de
r
Spo
e
l
Removed legacyhead
e
rs/t
y
pes/commrec_fwd
.
h from typede
f
.
h
commit
|
commitdiff
|
tree
2015-09-10
D
a
vid van
d
er
Spoel
Removed <sys/types
.
h> and "
t
ypes
/
c
o
n
str
.
h" from typedefs
commit
|
commitdiff
|
tree
2015-09-08
David v
a
n der
Spoel
Moved funct
i
ons
operating o
n
forcerec t
o
sepa
r
a
t
e header
.
commit
|
commitdiff
|
tree
2015-09-04
R
o
ssen Apost
o
lo
v
Converted essentialdynamic
s
module t
o
C++
.
commit
|
commitdiff
|
tree
2015-09-02
Béla Voß
Avoid int
e
ger overflow in gmx_wham by using gmx_int64
_
t
.
commit
|
commitdiff
|
tree
2015-08-03
Da
v
id va
n
der Spoel
Made
o
utput
from dumping neightbor
l
ists easie
r
to read
.
commit
|
commitdiff
|
tree
2015-07-29
E
rik
L
i
n
d
ahl
Moved anot
h
er bu
n
ch
of mdlib utils to C++
commit
|
commitdiff
|
tree
2015-07-29
Er
i
k Linda
h
l
Update naming st
a
ndards to avoid hun
g
ari
a
n
n
o
tation
.
.
.
commit
|
commitdiff
|
tree
2015-07-24
Teemu Murtola
Rename trnio
.
* to trrio
.
*
commit
|
commitdiff
|
tree
2015-05-12
Jochen Hub
O
penMP
par
a
lleliz
a
tion of g
_
wham
commit
|
commitdiff
|
tree
2015-04-09
Da
v
id van der Spoel
Clarified comments for
ti
m
e-d
e
pendent el
e
ctric
f
ields
.
commit
|
commitdiff
|
tree
2015-04-08
Da
v
id van
d
e
r Spoel
Fixed incorre
c
t output of
gb_algorith as sa_algorithm
.
commit
|
commitdiff
|
tree
2014-10-28
David van der Spoel
E
v
e
n mor
e
refre
s
hing
quotes
.
commit
|
commitdiff
|
tree
2014-09-22
Mar
k
Abraham
More quote
s
commit
|
commitdiff
|
tree
2014-09-22
Erik Lindahl
More
quotes
commit
|
commitdiff
|
tree
2014-09-19
Teemu Murtol
a
A
dd support for cumul
a
tive h
i
s
t
ograms
commit
|
commitdiff
|
tree
2014-09-17
David van der Spoe
l
M
e
rge release-5-0 into master
commit
|
commitdiff
|
tree
2014-08-30
David van der Spoel
Fixes issue with vsit
e
n
and ve
r
let buf
f
ers
.
commit
|
commitdiff
|
tree
2014-06-25
Da
v
id va
n
der Spoel
Ad
d
ed check for domain decomposi
t
ion and shells
.
commit
|
commitdiff
|
tree
2014-06-22
D
avid van
d
er
Spo
e
l
Imp
l
emented fatal error
f
or nstcalcen
e
r
g
y!=1 wi
t
h shells
.
commit
|
commitdiff
|
tree
2014-06-13
Berk H
e
ss
M
a
de shells work with the Verlet scheme
commit
|
commitdiff
|
tree
2014-06-12
Berk
H
ess
Made gm
x
check -rmsd
w
or
k
ag
a
in with f
o
rces
commit
|
commitdiff
|
tree
2014-06-12
E
r
ik Li
n
dahl
Make sure genr
e
str
u
ses t
h
e disre_u
p
2 par
a
meter
commit
|
commitdiff
|
tree
2014-06-12
Erik Lindahl
Removed undocumente
d
-map an
d
-mdat
a
options f
r
om
g
_
s
h
am
.
commit
|
commitdiff
|
tree
2014-06-12
Erik Linda
h
l
Always write output from genion
commit
|
commitdiff
|
tree
2014-06-11
David
v
an der Spoel
Fixes bug where -
e
and -d
t
flags
did no
t
work anym
o
re
.
commit
|
commitdiff
|
tree
2014-06-11
Berk Hess
Made repl_ex
t
ime step m
o
re readable
commit
|
commitdiff
|
tree
2014-06-07
T
e
emu Murt
o
la
I
mprov
e
(Sele
c
tion|Fil
e
Name)OptionManager handling
commit
|
commitdiff
|
tree
2014-06-07
Teemu Mu
r
tola
Replace all comma
n
d
l
ine
parsing w
i
th Options
commit
|
commitdiff
|
tree
2014-06-07
Tee
m
u Murtola
M
ove residuetype
h
andling
t
o its own
f
ile
.
commit
|
commitdiff
|
tree
2014-06-07
Tee
m
u Murtola
Remov
e
s
u
pport for
"
old" index file format
commit
|
commitdiff
|
tree
2014-05-31
M
agnus Lundborg
Fix bu
g
writing T
N
G output from dump
.
commit
|
commitdiff
|
tree
2014-05-31
Magnus Lundborg
Bug fix in th
e
TNG library to improve reading
.
commit
|
commitdiff
|
tree
2014-05-24
Mark Abraham
Mo
v
e tool
s
code to w
h
er
e
i
t is
used
commit
|
commitdiff
|
tree
2014-05-18
T
eemu Murto
l
a
Move
3
dvi
e
w
.
* to
p
rograms/
v
iew/
commit
|
commitdiff
|
tree
2014-05-16
D
a
vid van der Spoel
Fi
x
es
a
complicated bug in g_anaeig
.
commit
|
commitdiff
|
tree
2014-03-17
Teemu Murto
l
a
Update
m
anu
a
l
a
nalysis section
commit
|
commitdiff
|
tree
2014-02-21
Nina Fischer
Added new amber99sb-
i
ldn-bsc0 force fiel
d
.
commit
|
commitdiff
|
tree
2014-02-10
David van der Spoel
M
oved conditional cma
k
e
co
d
e for
v
mdio
.
commit
|
commitdiff
|
tree
2014-01-19
Mark Abra
h
am
Cle
a
n up afte
r
gmxcpp
commit
|
commitdiff
|
tree
2013-12-23
David
v
a
n der Spoel
Fix
e
d
compilation iss
u
e du
e
to g
c
c4
.
8
commit
|
commitdiff
|
tree
2013-07-24
David van der Spo
e
l
Fixe
s
#1312 uninitia
l
i
zed error i
n
g
_
enemat
.
commit
|
commitdiff
|
tree
2013-05-16
David
v
an der Spoel
Fi
x
ed two compilation issues
.
commit
|
commitdiff
|
tree
2013-05-02
David van der
S
poel
F
i
x
e
s #1238 g_hyd
o
r
d
er does no
t
c
a
l
l
set_pbc
.
commit
|
commitdiff
|
tree
2013-03-07
David
van der Spoel
Fixes #11
8
3 PBC bug in g_mindi
s
t
commit
|
commitdiff
|
tree
2013-02-13
David van der
Spoel
Plain text
q
u
o
te
s
.
commit
|
commitdiff
|
tree
2012-11-26
D
a
vid v
a
n
der Spoel
Fixes #1035 N
a
N in g_cluster output
.
commit
|
commitdiff
|
tree
2012-11-20
David v
a
n
der Spoel
Fixes bu
g
in g_hbond that makes
i
t prod
u
ce fatal err
o
r
.
commit
|
commitdiff
|
tree
2012-10-21
David
v
an der Spoel
Fixed Bug #5
9
3
a
bo
u
t m
e
mory h
o
l
e
i
n trjcat
.
commit
|
commitdiff
|
tree
2012-10-04
David van der Spoel
Se
t
r
e
turn v
a
lu
e
to
FALSE (
0
) in
e
s
tim
a
te_d
t
in
libxdrf
.
c
commit
|
commitdiff
|
tree
2012-09-07
D
a
vid v
a
n der
Spoel
Ada
p
ted NM
R
related data
to
new pdb format
.
commit
|
commitdiff
|
tree
2012-09-04
David van der Spo
e
l
M
ad
e
tutorial sl
i
ghtly less confusing
.
commit
|
commitdiff
|
tree
2012-08-16
David van der Sp
o
el
Opt
i
onal computation of flu
c
t
.
props
in
g_e
n
e
rgy
.
Fixe
s
.
.
.
commit
|
commitdiff
|
tree
2012-06-30
D
a
v
i
d van
d
er Spoel
Fixed bu
g
in
free e
n
er
g
y calc
u
latio
n
for
Mo
r
s
e
potenti
a
ls
commit
|
commitdiff
|
tree
2012-06-21
David van der Sp
o
el
Fi
x
es #961
-
Shake repor
t
s
w
r
ong err
o
r
commit
|
commitdiff
|
tree
2012-03-17
David van der Spoel
Rem
o
ved qhop files from th
i
s bran
c
h
.
commit
|
commitdiff
|
tree
2012-03-10
Dav
i
d
v
a
n
d
e
r Spoel
Vibration spect
r
a from vel
o
city A
C
F or N
o
r
ma
l
modes
.
commit
|
commitdiff
|
tree
2012-01-31
David van der Spoel
Changed order of par
a
meters in
top file
commit
|
commitdiff
|
tree
2012-01-25
D
avid van der Spoel
Added two new
b
onded functio
n
s
.
commit
|
commitdiff
|
tree
2012-01-17
David van d
e
r
Spoel
Repl
a
c
e
stderr
b
y s
t
dout i
n
editco
n
f termin
a
l o
u
t
put
.
.
.
commit
|
commitdiff
|
tree
2012-01-04
David van
d
e
r
Spoel
Introduced fatal error in grompp fo
r
in
c
orrect use
.
.
.
commit
|
commitdiff
|
tree
2011-09-21
Davi
d
van
d
e
r Spoel
Commented
o
ut part of
t
his new progra
m
th
a
t was n
o
t
.
.
.
commit
|
commitdiff
|
tree
2011-09-21
D
a
vid van der
Spoe
l
Fixe
d
d
ocumentation iss
u
e described in redmine
i
ss
u
e
.
.
.
commit
|
commitdiff
|
tree
2011-09-21
David va
n
der Spoel
Fixed
documentation is
s
ue describ
e
d in red
m
in
e
issue
.
.
.
commit
|
commitdiff
|
tree
2011-09-19
David
v
an der Spoel
Fixed
c
ompi
l
at
i
on
i
ssues
commit
|
commitdiff
|
tree
2011-09-19
D
avid
van
d
e
r Spoel
Resolve
d
gerri
t
iss
u
e
https://
g
errit
.
gromacs
.
org/#ch
a
n
g
e,126
commit
|
commitdiff
|
tree
2011-09-13
Davi
d
van der Spoel
Added
w
arn
i
ng line
.
commit
|
commitdiff
|
tree
2011-07-20
David
v
an der Spoel
Merge branch '
r
e
l
e
ase-4-5-patch
e
s' of git@git
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2011-07-20
Dav
i
d van der Spoel
Added ini
t
ializatio
n
of a
r
r
ays after srenew call
.
commit
|
commitdiff
|
tree
2011-07-20
Da
v
id van
d
er Spoel
Ad
d
ed
ini
t
i
a
lizat
i
on of array
s
a
f
ter srenew cal
l
.
commit
|
commitdiff
|
tree
2011-07-02
D
a
vid van der Spoel
M
e
rge branch 'master' of git@
g
it
.
gr
o
m
a
c
s
.
org:groma
c
s
commit
|
commitdiff
|
tree
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