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Check for unused refdata values
2016-08-03
David van der Spoel
Three new quotes
.
commit
|
commitdiff
|
tree
2016-07-31
David van der Spoel
Merge "Merge branc
h
re
l
e
ase-5-1
i
nto relea
s
e-2016"
.
.
.
commit
|
commitdiff
|
tree
2016-07-29
Da
v
id van
d
er
Spoel
Fix
e
s
i
n
c
orrect
c
harges in OPLS
/
A
A
-L for
HISD and HISE
commit
|
commitdiff
|
tree
2016-07-08
David van der Spo
e
l
Mer
g
e "Merge branch r
e
le
a
se
-
5-1 i
n
to re
l
eas
e
-2016"
.
.
.
commit
|
commitdiff
|
tree
2016-07-08
Dav
i
d v
a
n
d
er Spoe
l
Introduce fatal error
f
or
t
oo few frames in g
m
x do
s
.
commit
|
commitdiff
|
tree
2016-06-27
David van d
e
r Spoel
Mad
e
gm
x
dos work again
.
commit
|
commitdiff
|
tree
2016-06-22
David van der Spoe
l
Removed spur
i
ous r_ij
in force for Morse potent
i
al
.
.
.
commit
|
commitdiff
|
tree
2016-05-08
D
avid va
n
der Spoel
Modify lmf
i
t library to avoid c
l
ashes
w
ith
o
ther ver
s
ions
.
commit
|
commitdiff
|
tree
2016-03-23
D
a
vi
d
van der Spoel
R
e
m
o
ved sr
e
new t
h
at was making array smaller incorrec
t
ly
.
commit
|
commitdiff
|
tree
2016-03-18
David van der Spoel
Fixed divisio
n
by zero in polar
i
ze
.
commit
|
commitdiff
|
tree
2016-01-20
David v
a
n der
S
poel
Couple of n
e
w quotes
commit
|
commitdiff
|
tree
2016-01-07
Davi
d
van de
r
Spoel
Made normal
m
o
des work with
s
hells and vsit
e
s
commit
|
commitdiff
|
tree
2015-11-24
David van der S
p
oel
Fixes ne
w
ly
introduce
d
bug in ma
k
e_ndx
.
commit
|
commitdiff
|
tree
2015-11-23
David van der Spoel
M
oved
d
o
m
dec
s
tructur
e
s out
o
f commre
c
.
h
.
commit
|
commitdiff
|
tree
2015-11-22
Dav
i
d van der
S
poel
Cleanups in legacyheade
r
/type
s
/
c
ommrec
.
h
commit
|
commitdiff
|
tree
2015-11-21
David
van der Spoel
Merged legacyheaders/t
y
pes/qmmm
r
ec
.
h into
m
d
l
ib/q
m
mm
.
h
commit
|
commitdiff
|
tree
2015-11-21
David van
d
er
S
po
e
l
Merged genborn
.
h from legacyhead
e
r
s/
t
ypes into
m
dlib
.
.
.
commit
|
commitdiff
|
tree
2015-11-20
D
a
vid van d
e
r Spoel
Moved legacyhead
e
rs/types/
g
roup
.
h to md
t
ypes
.
commit
|
commitdiff
|
tree
2015-11-20
Da
v
id v
a
n de
r
Spoel
M
erged
legacyheaders/types/
n
s
.
h and nbl
i
st
.
h to mdty
p
e
s
.
.
.
commit
|
commitdiff
|
tree
2015-11-20
David
van der S
p
oel
Comb
i
ne enums
.
h and
names*
.
commit
|
commitdiff
|
tree
2015-11-20
David van
der Spo
e
l
Merged legacyhea
d
ers/nrnb
.
h and
t
ypes/nrnb
.
h
t
o
g
m
xlib
.
commit
|
commitdiff
|
tree
2015-11-20
David van der Spoel
Moved mdat
o
m
.
h from le
g
ac
y
hea
d
er
/
t
y
pes to mdty
p
es
.
commit
|
commitdiff
|
tree
2015-11-20
David van der S
p
oel
Moved l
e
g
acyhea
d
ers/types/
e
nerg
y
.
h to mdt
y
pes
.
commit
|
commitdiff
|
tree
2015-11-15
Dav
i
d
va
n
der Spoel
Merged
l
ega
c
yheaders/t
y
pes/
i
nputrec
.
h into m
d
t
y
pes
.
.
.
commit
|
commitdiff
|
tree
2015-11-15
David van der Spoel
Merged l
e
gacyhea
d
e
rs/types/state
.
h
i
n
t
o
md
t
ypes
/
state
.
h
commit
|
commitdiff
|
tree
2015-11-13
David v
a
n der Spoel
Replaced atom_id by i
n
t
.
commit
|
commitdiff
|
tree
2015-11-13
David van der Sp
o
e
l
Moved g
e
n
b
orn
.
h
t
o
mdlib
commit
|
commitdiff
|
tree
2015-11-12
David van der Spoel
Moved txtdump
.
* to fileio
.
commit
|
commitdiff
|
tree
2015-11-12
David van der Spoe
l
Moved copyrite
.
*
to fil
e
io from gmxlib
and legacyhe
a
ders
.
commit
|
commitdiff
|
tree
2015-11-11
David van d
e
r Spoel
Moved inputrec
.
* from
g
m
xlib and legacyheaders to mdtypes
.
commit
|
commitdiff
|
tree
2015-11-10
David van der Spoel
Removed legacyheade
r
s/typede
f
s
.
h
commit
|
commitdiff
|
tree
2015-11-03
David van der Spoel
Moved df_histo
r
y
u
tility routines from
t
ypede
f
s to
.
.
.
commit
|
commitdiff
|
tree
2015-11-01
David
v
an de
r
Spoel
Replace
d
NOTSET from typedefs
.
h by
local solution
s
.
commit
|
commitdiff
|
tree
2015-10-23
D
a
vid van der Spoel
Remo
v
e
d
energ
y
history code f
r
om
typedefs to a separate
.
.
.
commit
|
commitdiff
|
tree
2015-10-18
David v
a
n der Spoel
Mo
v
e
d p
b
c/cut-off related
u
tilities from typedefs to
.
.
.
commit
|
commitdiff
|
tree
2015-10-15
David va
n
der
S
p
oel
Freed memory in lega
c
y statis
t
ics routines
.
commit
|
commitdiff
|
tree
2015-10-03
David van der S
p
oel
Re
m
oved
s
imple
.
h
commit
|
commitdiff
|
tree
2015-10-02
David van
d
er S
p
oel
Removed simple
.
h
f
r
om nb_kern
e
l_sse4_1_XX
commit
|
commitdiff
|
tree
2015-10-02
D
a
vid van
der Spoel
Removed si
m
p
le
.
h f
r
om nb_ker
n
el_
s
se2_
X
X
commit
|
commitdiff
|
tree
2015-10-02
D
a
vid van der Spoel
Remo
v
e
d
s
i
mp
l
e
.
h from nb
_
kernel_c and nb_kernel_
s
pa
r
c64_hp
c
.
.
.
commit
|
commitdiff
|
tree
2015-10-02
David van der Spo
e
l
Removed include simple
.
h
from
nb_kernel_avx_1
2
8
_
fma_
X
X
commit
|
commitdiff
|
tree
2015-10-02
Davi
d
va
n
der Spoel
R
emo
v
ed s
i
m
p
le
.
h from
nb_ker
n
el_
a
vx_256_XX
commit
|
commitdiff
|
tree
2015-10-02
David van der Spoel
Removed output_env_t
,
now u
s
ing gmx_output_env_t *
.
.
.
commit
|
commitdiff
|
tree
2015-10-01
D
avid van
d
er Spoel
Remo
v
ed types/
n
rnb
.
h fr
o
m typedefs
.
h
.
commit
|
commitdiff
|
tree
2015-09-30
David
v
a
n
der Spoel
Removed types/nbl
i
st
.
h and
types/nsgrid
.
h from typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-30
David
v
an der S
p
oel
Removed types/mdatom
.
h
from typ
e
defs
.
h
commit
|
commitdiff
|
tree
2015-09-29
David
v
an der Spo
e
l
Removed t
y
pes/inputrec
.
h from typede
f
s
.
h and releted
.
.
.
commit
|
commitdiff
|
tree
2015-09-29
David
v
a
n d
e
r Sp
o
e
l
Fixes bug in the comp
u
tation of Coefficie
n
t of Thermal
.
.
.
commit
|
commitdiff
|
tree
2015-09-27
David
va
n
der Spoe
l
R
e
moved
t
ypes/forc
e
rec
.
h fr
o
m typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-25
David van
der Spoel
Removed inclu
d
e of types/ifunc
.
h from
typ
e
defs
.
h
commit
|
commitdiff
|
tree
2015-09-22
David
v
an de
r
Spoel
Removed fo
u
r i
n
cludes f
r
om
leg
a
cyh
e
ader
s
/ty
p
edefs
.
h
commit
|
commitdiff
|
tree
2015-09-22
Dav
i
d van der Spoel
Re
m
ov
e
d legacyhead
e
rs/
t
y
pes/
c
omm
r
ec_fwd
.
h f
r
om typedef
.
h
commit
|
commitdiff
|
tree
2015-09-10
David va
n
der Spoel
Moved
c
ontent from md
r
un
.
h
t
o se
p
arate headers
.
commit
|
commitdiff
|
tree
2015-09-10
David van
d
er
S
p
oel
R
e
m
o
ved <sys/types
.
h
> and "t
y
pes/constr
.
h"
f
ro
m
ty
p
edefs
commit
|
commitdiff
|
tree
2015-09-09
David van der Spoel
Re
m
o
ved f
i
le
i
o/
t
rx
.
h
from typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-08
David van der Spoel
Moved functions oper
a
tin
g
on forcerec t
o
separate header
.
commit
|
commitdiff
|
tree
2015-08-28
David v
a
n der Spoel
Added energy (edr
)
file type to Options headers
.
commit
|
commitdiff
|
tree
2015-08-28
David van d
e
r Spoel
Ad
d
ed addit
i
onal constructor to S
t
ringStream
c
l
ass
.
.
.
commit
|
commitdiff
|
tree
2015-08-03
D
a
vid van der
S
poel
M
a
de output from dumpi
n
g neightb
o
rli
s
ts
e
asier to read
.
commit
|
commitdiff
|
tree
2015-07-31
Dav
i
d van der
Spoe
l
Change ini
t
ial pa
r
ameters
f
o
r test
i
ng expfit
.
commit
|
commitdiff
|
tree
2015-07-29
David van
der
Spoel
Code f
o
r checking xvg files in
t
est
u
tils
.
commit
|
commitdiff
|
tree
2015-04-17
David va
n
der Spo
e
l
Update
d
exponenti
a
l fit
t
ing to
m
ake it rob
u
st
.
commit
|
commitdiff
|
tree
2015-04-09
David van
d
er
Spo
e
l
Clarifie
d
comments
f
or time
-
d
e
p
e
ndent electric fields
.
commit
|
commitdiff
|
tree
2015-04-08
D
a
vid va
n
der
S
p
oel
Fixed incorrect output of gb_alg
o
r
i
t
h
as sa_algorith
m
.
commit
|
commitdiff
|
tree
2015-03-02
David van
d
er Spoe
l
Upda
t
ed documentation for el
e
ctric fields
.
commit
|
commitdiff
|
tree
2014-12-13
D
avid van der Spoel
Four new
quotes from ar
o
und the world
.
commit
|
commitdiff
|
tree
2014-11-28
David van d
e
r S
p
oel
Fix
e
s
recentl
y
intr
o
duced bug
i
n gmx analyze
.
commit
|
commitdiff
|
tree
2014-11-24
D
a
vid va
n
der Sp
o
el
Added warnings f
o
r
ewald
-
geomet
r
y
a
nd surface-epsilon
commit
|
commitdiff
|
tree
2014-10-28
D
a
vid va
n
der Spo
e
l
Even more
r
efreshing
q
u
otes
.
commit
|
commitdiff
|
tree
2014-10-14
D
a
vid
v
an der
S
p
oel
R
eorg
a
nizing a
n
alysis of co
r
rela
t
ion
f
unctions
.
commit
|
commitdiff
|
tree
2014-09-23
David van der Sp
o
el
F
ixes po
t
ential
b
u
g in neighborse
a
rc
h
i
n
g
.
commit
|
commitdiff
|
tree
2014-09-17
David va
n
d
e
r
Spo
e
l
Merge relea
s
e-
5
-0 in
t
o master
commit
|
commitdiff
|
tree
2014-09-10
David van d
e
r Sp
o
el
Remove
.
t
pa,
.
tp
b
,
.
tpx,
.
trj files
.
P
art of #1500
.
commit
|
commitdiff
|
tree
2014-08-30
David
van der Spoel
Fixes issue
w
i
t
h vsiten and verlet buffers
.
commit
|
commitdiff
|
tree
2014-07-05
Da
v
id van der Spoe
l
F
ixed inconsi
s
t
ency in b
l
ocka handling
.
commit
|
commitdiff
|
tree
2014-06-29
Dav
i
d
van der S
p
o
e
l
Fixes #1532, SEGV in g_current
.
commit
|
commitdiff
|
tree
2014-06-25
Davi
d
van
d
er Spoel
Added check
for
domain deco
m
position
a
nd
s
hells
.
commit
|
commitdiff
|
tree
2014-06-24
Davi
d
v
a
n
der Spoel
Added
check in grompp for s
h
el
l
s and input
r
e
c issue
s
.
commit
|
commitdiff
|
tree
2014-06-22
D
av
i
d
v
an der S
p
oel
Implemented
f
atal er
r
o
r for nst
c
al
c
energy
!
=1
wit
h
shells
.
commit
|
commitdiff
|
tree
2014-06-13
David van der
Spoel
F
ix
memory-usage
error i
n
g_chi
commit
|
commitdiff
|
tree
2014-06-11
David van der Spo
e
l
Fixes bug
where -e
a
nd -d
t
fl
a
gs did not
work any
m
o
re
.
commit
|
commitdiff
|
tree
2014-06-07
David va
n
der Spoel
Merge "Merge release-5-0 into mas
t
er"
commit
|
commitdiff
|
tree
2014-06-07
David v
a
n der Spoel
Merg
e
release-5-0
into master
commit
|
commitdiff
|
tree
2014-06-02
D
a
vid v
a
n
der
S
poel
F
i
xed wr
o
ng journal reference in manual
commit
|
commitdiff
|
tree
2014-05-31
David van de
r
Spoel
Permit trjcon
v
to read and write velocities with TNG
.
.
.
commit
|
commitdiff
|
tree
2014-05-16
D
a
vid van der Spoel
Fixes a complica
t
e
d bu
g
in g_anaei
g
.
commit
|
commitdiff
|
tree
2014-05-15
David van der Spoe
l
Added cmak
e
p
rofilin
g
s
u
p
port
commit
|
commitdiff
|
tree
2014-04-02
David van
der
Spoel
Removed possibility of comp
i
ling
w
ith G
S
L
.
commit
|
commitdiff
|
tree
2014-03-31
Davi
d
van
d
er Spoel
Fixed compilation issue in
fgrid
.
cpp due to int/enum
commit
|
commitdiff
|
tree
2014-03-06
D
a
vid van de
r
Spoel
S
ix
new quote
s
from
c
lassi
c
literature
.
commit
|
commitdiff
|
tree
2014-02-11
David v
a
n d
e
r S
p
oel
Fix
e
d an
o
ther vm
d
i
o
i
s
sue
.
commit
|
commitdiff
|
tree
2014-02-10
David van
d
er Spo
e
l
Mov
e
d
condi
t
ional cmake code for vmdio
.
commit
|
commitdiff
|
tree
2014-01-28
D
a
vid van der S
p
oel
M
oved random number
generator c
o
de to
separate dir
.
commit
|
commitdiff
|
tree
2014-01-18
Davi
d
v
a
n der Sp
o
el
This pat
c
h moves the statistics
library t
o
its own
.
.
.
commit
|
commitdiff
|
tree
2014-01-17
D
avid
v
an de
r
Spoel
This pa
t
ch move
s
preproc
e
ssi
n
g he
a
d
ers
t
o g
m
xpreprocess
commit
|
commitdiff
|
tree
2014-01-15
David van der
S
poel
This p
a
tch m
o
ves
t
he
nra
m
a
.
[ch] to the gmxan
a
dir
.
commit
|
commitdiff
|
tree
2014-01-13
D
avid van
d
e
r S
p
oel
Clea
n
ed up list
o
f GROMACS authors
commit
|
commitdiff
|
tree
2014-01-09
D
a
vid van der S
p
o
el
Fixed precision in thermal expansion coefficien
t
calc
.
commit
|
commitdiff
|
tree
2013-12-23
David
v
an
der Spoel
Fixed c
o
mp
i
l
ation issue due to gcc
4
.
8
commit
|
commitdiff
|
tree
2013-12-21
Dav
i
d
van
der Spoe
l
More Nob
e
l quotes and o
t
hers
commit
|
commitdiff
|
tree
next