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Couple of new quotes
2016-12-07
D
avid van
der Spo
e
l
Couple of new quotes
commit
|
commitdiff
|
tree
2016-11-18
D
avid van der Spoel
Added first tests of bond
e
d force functio
n
s
.
commit
|
commitdiff
|
tree
2016-10-14
David van der Spoel
Fi
x
es some memory leaks
a
ssoci
a
t
ed with te
s
ting applied
.
.
.
commit
|
commitdiff
|
tree
2016-10-07
David v
a
n der Sp
o
el
Mo
d
u
lar
i
ze electric
field hand
l
ing
commit
|
commitdiff
|
tree
2016-09-27
Davi
d
van der Spoel
Fixe
d
sc
r
i
pt xplor2
g
mx
.
pl to w
o
rk w
i
t
h
G
MXDATA
commit
|
commitdiff
|
tree
2016-09-26
David
van der Spoel
Fixes issue with Release build in cor
r
el
a
tion fu
n
ctions
.
commit
|
commitdiff
|
tree
2016-09-20
David van der S
p
o
e
l
M
a
d
e corre
l
a
t
ion function routine use
std::vec
t
or
commit
|
commitdiff
|
tree
2016-09-05
D
avid van
d
er Spoel
Merge "Merge b
r
anch release-2016"
commit
|
commitdiff
|
tree
2016-08-24
Davi
d
van d
e
r Spoe
l
Added documen
t
ati
o
n for s
h
e
l
l potentials
.
commit
|
commitdiff
|
tree
2016-08-03
Da
v
id van der Spoel
Thre
e
new qu
o
tes
.
commit
|
commitdiff
|
tree
2016-07-31
David van der Spoel
Merge "Merge
b
r
anch release-5-
1
into release-2016"
.
.
.
commit
|
commitdiff
|
tree
2016-07-29
Da
v
id van d
e
r Spoel
Fixes i
n
correct
charge
s
in
O
PL
S
/AA
-
L for HISD a
n
d H
I
SE
commit
|
commitdiff
|
tree
2016-07-08
David van der
Spoel
Merge "Merge
branch
release-5-1 into release-
2
016"
.
.
.
commit
|
commitdiff
|
tree
2016-07-08
David van d
e
r Spoel
Introduce fata
l
er
r
or for too few fram
e
s
in gmx dos
.
commit
|
commitdiff
|
tree
2016-06-27
D
a
vid van der Spoel
M
a
de gm
x
dos work aga
i
n
.
commit
|
commitdiff
|
tree
2016-06-22
David van
der Spoel
Removed s
p
urious r_ij in force for
Morse p
o
tential
.
.
.
commit
|
commitdiff
|
tree
2016-05-08
David
van der Spoel
Modif
y
lmfit libra
r
y
t
o
avoid clashes w
i
th other ve
r
s
ions
.
commit
|
commitdiff
|
tree
2016-03-23
David
v
an der
S
poel
Rem
o
ve
d
srenew that was ma
k
ing arr
a
y smaller
in
c
orrectly
.
commit
|
commitdiff
|
tree
2016-03-18
David van der Spoe
l
Fixed division by zero in polarize
.
commit
|
commitdiff
|
tree
2016-01-20
David
v
an der Spoel
Couple of new qu
o
tes
commit
|
commitdiff
|
tree
2016-01-07
David van
d
er Spoel
Made nor
m
al modes
w
ork
with shells and
vsites
commit
|
commitdiff
|
tree
2015-11-24
Dav
i
d
v
an der Spoel
Fixe
s
newly
introduced
b
ug
in make_ndx
.
commit
|
commitdiff
|
tree
2015-11-23
David van der
S
po
e
l
Moved domdec structures out of
commrec
.
h
.
commit
|
commitdiff
|
tree
2015-11-22
David van der Spoe
l
Clean
u
ps in lega
c
yheader
/
types/commrec
.
h
commit
|
commitdiff
|
tree
2015-11-21
David van
d
er Spo
e
l
Merged legacyheaders/types/qmmmrec
.
h
into mdlib/qmmm
.
h
commit
|
commitdiff
|
tree
2015-11-21
David van der S
p
o
el
M
e
rged genb
o
r
n
.
h from l
e
gacyheaders/types in
t
o mdlib
.
.
.
commit
|
commitdiff
|
tree
2015-11-20
D
avid va
n
der Spo
e
l
Moved legacyhead
e
rs/ty
p
es/
g
roup
.
h to md
t
ypes
.
commit
|
commitdiff
|
tree
2015-11-20
David van d
e
r
Sp
o
el
Merged leg
a
c
yheaders/types/ns
.
h a
n
d nblist
.
h to mdtypes
.
.
.
commit
|
commitdiff
|
tree
2015-11-20
Dav
i
d van der S
p
o
el
Combine enums
.
h and n
a
m
e
s*
.
commit
|
commitdiff
|
tree
2015-11-20
David va
n
d
e
r Spoel
Merged legacyheaders/nrnb
.
h
and types/nrnb
.
h to gmxlib
.
commit
|
commitdiff
|
tree
2015-11-20
David van der S
p
oel
Moved mdatom
.
h
from le
g
acyheader/type
s
to mdtypes
.
commit
|
commitdiff
|
tree
2015-11-20
D
a
v
id
v
a
n der Spoel
Moved
l
egac
y
head
e
r
s
/t
y
pes
/
energy
.
h
to mdtypes
.
commit
|
commitdiff
|
tree
2015-11-15
D
a
v
i
d van der S
p
oe
l
M
e
rged legacyheaders/type
s
/inp
u
trec
.
h
i
n
t
o
m
d
types
.
.
.
commit
|
commitdiff
|
tree
2015-11-15
D
avid v
a
n der
S
poel
Merged legac
y
headers/types/state
.
h
i
nto mdtype
s
/state
.
h
commit
|
commitdiff
|
tree
2015-11-13
David van der
Spoel
Replaced
atom_
i
d
b
y int
.
commit
|
commitdiff
|
tree
2015-11-13
David van der
S
p
oel
Moved genborn
.
h t
o
mdlib
commit
|
commitdiff
|
tree
2015-11-12
D
a
v
id van d
e
r Spoel
Moved txtdump
.
* t
o
fileio
.
commit
|
commitdiff
|
tree
2015-11-12
Dav
i
d v
a
n der Spoel
Moved copyrite
.
* to
f
i
leio
from gm
x
lib and legacyh
e
ade
r
s
.
commit
|
commitdiff
|
tree
2015-11-11
David v
a
n der S
p
oel
Moved inputrec
.
* from gmx
l
ib
and legacyh
e
ader
s
t
o
m
d
types
.
commit
|
commitdiff
|
tree
2015-11-10
David van der
Spoel
Remov
e
d legacyheaders/
t
y
pedefs
.
h
commit
|
commitdiff
|
tree
2015-11-03
David van der Spoel
M
o
ved d
f
_his
t
ory
u
tility
r
outi
n
es
fro
m
t
ypedefs
t
o
.
.
.
commit
|
commitdiff
|
tree
2015-11-01
David v
a
n d
e
r
Spoel
Replace
d
N
OT
S
ET fro
m
typedefs
.
h by loc
a
l solutions
.
commit
|
commitdiff
|
tree
2015-10-23
D
a
v
i
d
v
an der Spoel
Removed energyhistory
cod
e
f
r
om typ
e
defs to a separate
.
.
.
commit
|
commitdiff
|
tree
2015-10-18
David van der Spoel
Moved pbc/cut-off rel
a
t
e
d ut
i
l
i
ties from typedefs to
.
.
.
commit
|
commitdiff
|
tree
2015-10-15
David van der Spoel
Freed m
e
mory in legacy statist
i
cs
r
outines
.
commit
|
commitdiff
|
tree
2015-10-03
David van der Spo
e
l
Remove
d
simpl
e
.
h
commit
|
commitdiff
|
tree
2015-10-02
Dav
i
d van
der Spoel
Rem
o
ved simple
.
h
f
rom nb_kernel_sse4_1_
X
X
commit
|
commitdiff
|
tree
2015-10-02
Da
v
id van der Spoe
l
Removed simp
l
e
.
h from nb_k
e
rnel_sse
2
_X
X
commit
|
commitdiff
|
tree
2015-10-02
Davi
d
v
an der
S
p
o
el
Removed simple
.
h fro
m
n
b_kernel_c and nb_kernel_sparc64_
h
pc
.
.
.
commit
|
commitdiff
|
tree
2015-10-02
David van de
r
Spoel
Remove
d
includ
e
s
i
m
ple
.
h fr
o
m n
b
_kernel_avx_128
_
fma_XX
commit
|
commitdiff
|
tree
2015-10-02
David van der Spoel
R
emoved simple
.
h from n
b
_kernel_
a
vx
_
256_XX
commit
|
commitdiff
|
tree
2015-10-02
David van der Spoe
l
Removed outpu
t
_e
n
v_
t
,
now
u
sing gmx_output_env_t
*
.
.
.
commit
|
commitdiff
|
tree
2015-10-01
David van d
e
r Spoe
l
Re
m
o
ved types/nrnb
.
h from
ty
p
edefs
.
h
.
commit
|
commitdiff
|
tree
2015-09-30
D
a
v
i
d van der
Spoel
Remo
v
ed types/nb
l
ist
.
h and t
y
pes/nsgri
d
.
h
f
rom
t
ypedefs
.
h
commit
|
commitdiff
|
tree
2015-09-30
David
v
an der
Spoel
R
e
m
o
ved
types/mdatom
.
h from
t
ypedef
s
.
h
commit
|
commitdiff
|
tree
2015-09-29
Davi
d
van der
S
poel
R
emo
v
ed type
s
/inputrec
.
h from typedefs
.
h and releted
.
.
.
commit
|
commitdiff
|
tree
2015-09-29
D
a
vid v
a
n
d
er Spoe
l
Fixes bu
g
in the computa
t
ion of Coeff
i
cient of Thermal
.
.
.
commit
|
commitdiff
|
tree
2015-09-27
David van der Spoel
Remove
d
types/forc
e
rec
.
h from typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-25
David van der
Spoel
R
e
mov
e
d incl
u
de of types/ifunc
.
h
from typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-22
David van der Spoel
Removed
f
our inclu
d
es from lega
c
yhe
a
ders/typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-22
David van der
Spoel
Remo
v
e
d
leg
a
cy
h
eaders/types/c
o
mmrec_fwd
.
h from t
y
p
edef
.
h
commit
|
commitdiff
|
tree
2015-09-10
David
van der Spoel
Moved content f
r
om mdrun
.
h to sep
a
rate hea
d
ers
.
commit
|
commitdiff
|
tree
2015-09-10
Da
v
i
d
van der Spoel
Remove
d
<sys/types
.
h>
an
d
"types/co
n
str
.
h
"
from typedefs
commit
|
commitdiff
|
tree
2015-09-09
David van der Sp
o
el
Removed fileio
/
trx
.
h from
typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-08
David van der Sp
o
e
l
Move
d
functio
n
s
o
perati
n
g on forcerec to
sepa
r
ate header
.
commit
|
commitdiff
|
tree
2015-08-28
D
avid van
d
e
r
Spoe
l
Adde
d
energy (edr) file type to Opt
i
ons he
a
ders
.
commit
|
commitdiff
|
tree
2015-08-28
D
avid
v
an der Sp
o
el
Added addi
t
i
onal constructor
to S
t
ringStr
e
am
c
lass
.
.
.
commit
|
commitdiff
|
tree
2015-08-03
David va
n
der Spoel
Made
o
utput from du
m
pi
n
g neightborlists easier to rea
d
.
commit
|
commitdiff
|
tree
2015-07-31
Davi
d
van
d
e
r Spoel
Ch
a
nge in
i
tial
p
aramet
e
r
s
f
or testin
g
ex
p
fit
.
commit
|
commitdiff
|
tree
2015-07-29
David v
a
n der
Spoel
Code for ch
e
cking
xvg files in testutils
.
commit
|
commitdiff
|
tree
2015-04-17
David van der S
p
oel
U
p
dated exp
o
nen
t
ial fit
t
ing to make it r
o
bust
.
commit
|
commitdiff
|
tree
2015-04-09
David van der Spoel
Clarified comments for t
i
me
-
dependent electric f
i
elds
.
commit
|
commitdiff
|
tree
2015-04-08
Davi
d
van der Spoel
Fixed
i
ncorrect out
p
u
t of gb_algorith as sa_
a
lgorithm
.
commit
|
commitdiff
|
tree
2015-03-02
D
a
vid van der Sp
o
el
Upda
t
ed docu
m
e
n
tation for
elec
t
ric
f
ields
.
commit
|
commitdiff
|
tree
2014-12-13
David
v
a
n
de
r
S
poel
Four new quotes from around the world
.
commit
|
commitdiff
|
tree
2014-11-28
D
avid van der Spoe
l
Fixes recently introdu
c
e
d
bug in gmx
a
na
l
yze
.
commit
|
commitdiff
|
tree
2014-11-24
Dav
i
d van der Sp
o
el
Ad
d
ed warnings for ewald
-
geo
m
etry
and surf
a
c
e-epsil
o
n
commit
|
commitdiff
|
tree
2014-10-28
David van der Spoel
Even more refreshing quot
e
s
.
commit
|
commitdiff
|
tree
2014-10-14
David
v
a
n
d
e
r
Spoel
Re
o
r
ganizing analysi
s
of cor
r
elation functions
.
commit
|
commitdiff
|
tree
2014-09-23
David van der Spoel
F
i
xes
pote
n
tia
l
bug in nei
g
hborsearching
.
commit
|
commitdiff
|
tree
2014-09-17
David van der
Spoel
Merge rele
a
se-5-
0
into master
commit
|
commitdiff
|
tree
2014-09-10
Davi
d
v
a
n
d
er S
p
oel
Remove
.
tpa,
.
tpb,
.
tpx,
.
trj
f
iles
.
Part of
#
1500
.
commit
|
commitdiff
|
tree
2014-08-30
David van
d
er
Spoel
Fixes issue with
vsiten
a
nd verl
e
t
buffers
.
commit
|
commitdiff
|
tree
2014-07-05
David van d
e
r Spoel
Fi
x
ed inconsistency in blocka han
d
ling
.
commit
|
commitdiff
|
tree
2014-06-29
Davi
d
van der Spoel
Fixes
#
1532, SEGV in g_curren
t
.
commit
|
commitdiff
|
tree
2014-06-25
David van der
Spo
e
l
Added check for dom
a
i
n
decompos
i
t
i
on and
shells
.
commit
|
commitdiff
|
tree
2014-06-24
David
van der Spoel
Add
e
d c
h
eck in grompp for shel
l
s and inputre
c
issues
.
commit
|
commitdiff
|
tree
2014-06-22
D
a
vid van der Spoel
I
m
plemented fatal err
o
r fo
r
nstca
l
c
energy!=1 with shells
.
commit
|
commitdiff
|
tree
2014-06-13
David v
a
n der
Spoel
F
i
x me
m
or
y
-usage error in g_chi
commit
|
commitdiff
|
tree
2014-06-11
David van
d
er S
p
o
e
l
Fixes bu
g
where -e an
d
-dt flags
did not wo
r
k anymore
.
commit
|
commitdiff
|
tree
2014-06-07
David van
der Spoel
Merge "Merge relea
s
e-5-0 i
n
to ma
s
ter
"
commit
|
commitdiff
|
tree
2014-06-07
D
a
vid van
der Spoel
Merge releas
e
-5-0
i
nto mas
t
er
commit
|
commitdiff
|
tree
2014-06-02
Dav
i
d van de
r
Sp
o
el
Fixed wrong j
o
urnal reference in
m
anual
commit
|
commitdiff
|
tree
2014-05-31
D
a
vid van der
S
poel
Permit trjco
n
v to rea
d
a
nd write velocities with TNG
.
.
.
commit
|
commitdiff
|
tree
2014-05-16
Dav
i
d van der
S
poel
Fixes a complicated bug in g_anaeig
.
commit
|
commitdiff
|
tree
2014-05-15
D
avid
v
a
n der Spoel
Added
cmake profiling suppo
r
t
commit
|
commitdiff
|
tree
2014-04-02
D
avid van
der Spo
e
l
Removed possi
b
il
i
ty o
f
co
m
p
i
l
ing with
GSL
.
commit
|
commitdiff
|
tree
2014-03-31
David van der
Spo
e
l
Fixed com
p
ilation issue in fgrid
.
cpp due
to int/enum
commit
|
commitdiff
|
tree
2014-03-06
David va
n
der
S
p
o
e
l
Six new
quotes from class
i
c literature
.
commit
|
commitdiff
|
tree
2014-02-11
D
a
vid van
d
er Spoe
l
Fi
x
ed a
n
othe
r
vmdio issue
.
commit
|
commitdiff
|
tree
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