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Only predict shells with velocities
2016-12-07
D
avid van der Sp
o
el
Couple of ne
w
quotes
commit
|
commitdiff
|
tree
2016-11-18
David van der
Spoel
Added fir
s
t te
s
ts o
f
bonded force functi
o
ns
.
commit
|
commitdiff
|
tree
2016-10-14
David van de
r
Spoel
Fixes some memory leaks
a
s
s
o
c
i
a
ted with testing applied
.
.
.
commit
|
commitdiff
|
tree
2016-10-07
David
v
a
n
der S
p
o
e
l
M
o
du
l
ariz
e
electric
f
ield handling
commit
|
commitdiff
|
tree
2016-09-27
Dav
i
d v
a
n der Spoel
Fixed
sc
r
ipt x
p
l
or2gmx
.
p
l
to work wi
t
h GMXDATA
commit
|
commitdiff
|
tree
2016-09-26
David van der Spoel
Fixes issue w
i
th
R
e
l
e
ase
bu
i
ld
i
n correlation fu
n
c
t
ions
.
commit
|
commitdiff
|
tree
2016-09-20
David
v
an
d
er
S
poel
Made cor
r
elation function routine use std:
:
v
e
ctor
commit
|
commitdiff
|
tree
2016-09-05
Davi
d
van der
Spoel
Merge
"
M
erge branch r
e
l
e
a
se-
2
016"
commit
|
commitdiff
|
tree
2016-08-24
Davi
d
van
d
e
r Spoe
l
Adde
d
document
a
tion fo
r
she
l
l p
o
tentials
.
commit
|
commitdiff
|
tree
2016-08-03
D
a
vid van der Sp
o
el
Thre
e
new
quotes
.
commit
|
commitdiff
|
tree
2016-07-31
David van d
e
r
Spo
e
l
Merge "
M
er
g
e bran
c
h rel
e
ase-5-1 into release-201
6
"
.
.
.
commit
|
commitdiff
|
tree
2016-07-29
Davi
d
van der Spoel
F
i
xes i
n
correct charges
i
n OPLS/AA-L
for H
I
SD
a
n
d
HISE
commit
|
commitdiff
|
tree
2016-07-08
David
van der Spoel
Mer
g
e "Merge
b
r
a
n
ch release-5-1 into release-2016"
.
.
.
commit
|
commitdiff
|
tree
2016-07-08
Davi
d
van de
r
Spoel
Introduce fatal
e
r
r
or for too
f
ew
f
rames in gmx
dos
.
commit
|
commitdiff
|
tree
2016-06-27
D
avid van
d
er Spoe
l
Made gmx dos
w
o
rk a
g
ain
.
commit
|
commitdiff
|
tree
2016-06-22
David van de
r
Spoel
R
e
moved spurio
u
s r_
i
j
in f
o
rc
e
for Morse pote
n
tial
.
.
.
commit
|
commitdiff
|
tree
2016-05-08
D
avid van der Spoel
Modify lmfit librar
y
to
a
v
oid clashes wit
h
other versions
.
commit
|
commitdiff
|
tree
2016-03-23
David van d
e
r
Spoel
Rem
o
ved srenew that was
m
a
king array s
m
aller incorre
c
tly
.
commit
|
commitdiff
|
tree
2016-03-18
David van der Spoel
F
ixed
d
ivi
s
ion
b
y zero in po
l
arize
.
commit
|
commitdiff
|
tree
2016-01-20
David van der Spoel
Co
u
p
l
e
of ne
w
quotes
commit
|
commitdiff
|
tree
2016-01-07
David van der Spoel
Made norma
l
modes
work
wi
t
h she
l
ls
a
nd vsi
t
es
commit
|
commitdiff
|
tree
2015-11-24
David van der Spo
e
l
Fixes ne
w
ly in
t
roduc
e
d bug i
n
make_ndx
.
commit
|
commitdiff
|
tree
2015-11-23
D
a
vid
van
d
er S
p
oel
Mo
v
ed d
o
m
d
ec structure
s
out of
commrec
.
h
.
commit
|
commitdiff
|
tree
2015-11-22
David va
n
der S
p
oe
l
Cl
e
anups in leg
a
cyheader/t
y
pes/
c
o
mmrec
.
h
commit
|
commitdiff
|
tree
2015-11-21
David van der Spoel
Merged legacyheaders/typ
e
s/qmmmrec
.
h
into
m
dlib/qmmm
.
h
commit
|
commitdiff
|
tree
2015-11-21
D
a
vid van der Spoel
Merged gen
b
orn
.
h from legacyheaders/
t
ypes into mdlib
.
.
.
commit
|
commitdiff
|
tree
2015-11-20
Da
v
i
d van der Spo
e
l
M
oved lega
c
yhe
a
ders/types
/
g
roup
.
h to mdtypes
.
commit
|
commitdiff
|
tree
2015-11-20
David van der Spoel
Merged
l
egacyheaders/types/ns
.
h
a
nd nb
l
ist
.
h
to md
t
yp
e
s
.
.
.
commit
|
commitdiff
|
tree
2015-11-20
David va
n
der
Spoel
Co
m
b
i
ne e
n
ums
.
h and names*
.
commit
|
commitdiff
|
tree
2015-11-20
D
a
vid van der Sp
o
el
M
erged legacyhe
a
d
er
s
/n
r
nb
.
h
an
d
types/nrnb
.
h to g
m
xl
i
b
.
commit
|
commitdiff
|
tree
2015-11-20
David van de
r
Spoel
Moved mdatom
.
h from legacyheader/types
to mdtypes
.
commit
|
commitdiff
|
tree
2015-11-20
D
a
vid van
der Spoel
Moved lega
c
yheaders/types
/
ener
g
y
.
h
t
o mdtyp
e
s
.
commit
|
commitdiff
|
tree
2015-11-15
David van
der Spoel
Mer
g
ed lega
c
yheaders
/
typ
e
s/inpu
t
rec
.
h
int
o
mdty
p
es
.
.
.
commit
|
commitdiff
|
tree
2015-11-15
David van der
S
p
oel
M
e
rged legacyheaders
/
types/s
t
ate
.
h
i
nto mdtype
s
/sta
t
e
.
h
commit
|
commitdiff
|
tree
2015-11-13
David van
der Spoel
Repla
c
e
d atom_id by in
t
.
commit
|
commitdiff
|
tree
2015-11-13
D
a
v
id va
n
de
r
Sp
o
e
l
Moved genborn
.
h to
m
d
lib
commit
|
commitdiff
|
tree
2015-11-12
David van der Spoel
Moved txtdump
.
* to
f
i
l
eio
.
commit
|
commitdiff
|
tree
2015-11-12
David va
n
der S
p
oel
Moved co
p
yrite
.
* to f
i
le
i
o from gmxlib and legacyheaders
.
commit
|
commitdiff
|
tree
2015-11-11
David
van der Spoel
Mo
v
ed
i
nputr
e
c
.
* from gmxlib
and legacyhe
a
ders to m
d
type
s
.
commit
|
commitdiff
|
tree
2015-11-10
David van der S
p
oel
Removed legacyhe
a
ders/ty
p
ede
f
s
.
h
commit
|
commitdiff
|
tree
2015-11-03
Da
v
i
d van der S
p
oe
l
Moved df_
h
istory utility ro
u
t
i
n
es from typedefs to
.
.
.
commit
|
commitdiff
|
tree
2015-11-01
David van der Spoe
l
Replaced
N
OT
S
ET
f
rom
t
ypedefs
.
h by local so
l
u
t
ions
.
commit
|
commitdiff
|
tree
2015-10-23
David v
a
n
der Spoe
l
Removed
e
nergy
h
isto
r
y code f
r
om typedefs to a separate
.
.
.
commit
|
commitdiff
|
tree
2015-10-18
Da
v
id van de
r
Spoel
Mov
e
d pbc/cut-off r
e
lated utilities from typed
e
fs to
.
.
.
commit
|
commitdiff
|
tree
2015-10-15
Dav
i
d van der Spoel
Freed memory in legacy stati
s
tics routin
e
s
.
commit
|
commitdiff
|
tree
2015-10-03
Da
v
id
v
an der Spoel
Removed simple
.
h
commit
|
commitdiff
|
tree
2015-10-02
D
a
vid va
n
der Spoel
Remove
d
simple
.
h from nb_
k
er
n
el_sse4_1_XX
commit
|
commitdiff
|
tree
2015-10-02
David
v
an der Spoel
R
e
moved simple
.
h from n
b
_kerne
l
_sse2_XX
commit
|
commitdiff
|
tree
2015-10-02
David van der Spoel
Removed simp
l
e
.
h
from nb_kernel_c and nb
_
k
e
rnel_
s
parc64_hpc
.
.
.
commit
|
commitdiff
|
tree
2015-10-02
D
av
i
d van der Sp
o
el
R
e
moved include simple
.
h from
n
b_
k
e
r
nel_avx
_
128_fma_XX
commit
|
commitdiff
|
tree
2015-10-02
David van d
e
r Spoel
R
emov
e
d
simple
.
h
from nb_kernel_avx_256_XX
commit
|
commitdiff
|
tree
2015-10-02
David
van der Spoel
Re
m
oved output_env_t, now usin
g
gmx_ou
t
pu
t
_env_t *
.
.
.
commit
|
commitdiff
|
tree
2015-10-01
Dav
i
d
va
n
de
r
Spoel
Re
m
oved types/nrnb
.
h fro
m
typedefs
.
h
.
commit
|
commitdiff
|
tree
2015-09-30
David van
d
er Spoel
R
e
mo
v
e
d
types/nblist
.
h and types/nsgrid
.
h from t
y
p
e
defs
.
h
commit
|
commitdiff
|
tree
2015-09-30
David van der Spoel
Rem
o
v
e
d
t
ypes/mdatom
.
h fr
o
m
t
ypedefs
.
h
commit
|
commitdiff
|
tree
2015-09-29
David va
n
d
e
r Spoel
Rem
o
ved
types/inp
u
trec
.
h
f
rom typede
f
s
.
h and r
e
leted
.
.
.
commit
|
commitdiff
|
tree
2015-09-29
D
a
v
id van
d
er Spoel
Fixes bug in the comput
a
t
i
on of Coef
f
icient of
T
hermal
.
.
.
commit
|
commitdiff
|
tree
2015-09-27
Davi
d
v
a
n der S
p
oel
R
emoved types/for
c
e
r
ec
.
h from typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-25
David va
n
der S
p
oel
Remo
v
ed in
c
l
ude of types/i
f
un
c
.
h
from typede
f
s
.
h
commit
|
commitdiff
|
tree
2015-09-22
David
van der Spoel
Removed fo
u
r i
n
cludes from legacyhea
d
ers
/
ty
p
edefs
.
h
commit
|
commitdiff
|
tree
2015-09-22
D
a
vid van der Spoel
R
e
move
d
legacyheaders/types/com
m
rec_fwd
.
h
f
rom ty
p
e
d
ef
.
h
commit
|
commitdiff
|
tree
2015-09-10
D
av
i
d
van der Spoel
Moved content from mdru
n
.
h to separ
a
te
h
eaders
.
commit
|
commitdiff
|
tree
2015-09-10
David
van der Spoel
Removed <s
y
s/
t
ypes
.
h> and "
t
ypes/constr
.
h"
fro
m
t
y
ped
e
fs
commit
|
commitdiff
|
tree
2015-09-09
Da
v
id v
a
n der
S
po
e
l
Removed f
i
leio/trx
.
h
f
rom typed
e
fs
.
h
commit
|
commitdiff
|
tree
2015-09-08
Da
v
id van der Sp
o
e
l
Moved functions operating on f
o
rcerec to separat
e
h
e
a
d
e
r
.
commit
|
commitdiff
|
tree
2015-08-28
D
a
vid van der Spo
e
l
Add
e
d energy
(
edr)
f
ile
t
y
pe to Options h
e
ade
r
s
.
commit
|
commitdiff
|
tree
2015-08-28
David van der Spoel
Added addit
i
on
a
l cons
t
ructor to String
S
tream class
.
.
.
commit
|
commitdiff
|
tree
2015-08-03
David van der Spoel
Made
o
utp
u
t
from
d
um
p
ing neightborlists easier
t
o r
e
ad
.
commit
|
commitdiff
|
tree
2015-07-31
David van der Spoel
C
h
ange initial parameters fo
r
tes
t
ing ex
p
fi
t
.
commit
|
commitdiff
|
tree
2015-07-29
David van der
Spoel
Co
d
e for checki
n
g xvg files in testu
t
i
ls
.
commit
|
commitdiff
|
tree
2015-04-17
David van der
S
poel
Updated exponential fitt
i
ng to make it robust
.
commit
|
commitdiff
|
tree
2015-04-09
David v
a
n
der Spoel
Clar
i
f
ied c
o
m
men
t
s for time-depen
d
e
n
t elect
r
ic fields
.
commit
|
commitdiff
|
tree
2015-04-08
Da
v
id
v
an der Spoe
l
Fixe
d
incor
r
ect output of gb_a
l
g
o
r
ith as sa_al
g
orit
h
m
.
commit
|
commitdiff
|
tree
2015-03-02
D
a
vid van der Sp
o
el
Updated documentation f
o
r e
l
ectri
c
fields
.
commit
|
commitdiff
|
tree
2014-12-13
David van der Spoel
Four
new quotes from
around the
w
orld
.
commit
|
commitdiff
|
tree
2014-11-28
D
a
vid van der Spoel
Fi
x
es recently i
n
troduced bug in
g
mx analyze
.
commit
|
commitdiff
|
tree
2014-11-24
David van der Spoel
A
dded warnings for ew
a
l
d
-geometry and surfa
c
e
-
epsilon
commit
|
commitdiff
|
tree
2014-10-28
Davi
d
van der Spoel
Even more ref
r
eshing
q
uotes
.
commit
|
commitdiff
|
tree
2014-10-14
D
av
i
d van de
r
Spoel
Reorganizin
g
analysis of correlation
fun
c
tions
.
commit
|
commitdiff
|
tree
2014-09-23
D
a
vid va
n
d
er S
p
oel
Fixes po
t
e
n
tial bug in neigh
b
orsearching
.
commit
|
commitdiff
|
tree
2014-09-17
David van der Spoel
M
erge release
-
5
-
0 into master
commit
|
commitdiff
|
tree
2014-09-10
D
a
vid van
d
er Spoel
Remove
.
tpa,
.
tpb
,
.
tpx,
.
trj files
.
Part o
f
#1
5
00
.
commit
|
commitdiff
|
tree
2014-08-30
David van der Spoe
l
Fixes is
s
u
e
with vs
i
ten and
v
erle
t
b
uffers
.
commit
|
commitdiff
|
tree
2014-07-05
David
van
der Spoel
Fixed
in
c
onsistency i
n
blocka handling
.
commit
|
commitdiff
|
tree
2014-06-29
Davi
d
van der Spoel
Fixes #1532, SEGV in
g_cur
r
ent
.
commit
|
commitdiff
|
tree
2014-06-25
D
a
vid van der Sp
o
el
Add
e
d
c
heck for
domain
d
ecomposition
a
n
d
shells
.
commit
|
commitdiff
|
tree
2014-06-24
Da
v
id van der S
p
oel
Added check in gromp
p
for shells
a
n
d in
p
utrec
issues
.
commit
|
commitdiff
|
tree
2014-06-22
David van
de
r
Sp
o
el
Im
p
lement
e
d
fatal error f
o
r nstcalcenergy!
=
1 with shells
.
commit
|
commitdiff
|
tree
2014-06-13
David va
n
d
e
r Spoel
Fix memory-us
a
ge error in g_
c
hi
commit
|
commitdiff
|
tree
2014-06-11
D
a
v
i
d van der S
p
o
e
l
Fixes bug whe
r
e -e and
-
d
t
flags
d
id not work an
y
mo
r
e
.
commit
|
commitdiff
|
tree
2014-06-07
David van der Spoel
M
erge "Merge
r
eleas
e
-5-0 into
master"
commit
|
commitdiff
|
tree
2014-06-07
D
a
vi
d
v
a
n
d
er Spoel
Merge release-5-
0
i
n
to mas
t
er
commit
|
commitdiff
|
tree
2014-06-02
David
v
an der Spoel
F
i
xed wrong journal
re
f
erence in
manual
commit
|
commitdiff
|
tree
2014-05-31
David van der Spoel
Permit trjconv
to read
and write velociti
e
s wi
t
h T
N
G
.
.
.
commit
|
commitdiff
|
tree
2014-05-16
Dav
i
d van
der
S
poel
Fixes a c
o
mplicated bug in g_anaeig
.
commit
|
commitdiff
|
tree
2014-05-15
Davi
d
va
n
d
er Spoel
Added cmake profiling support
commit
|
commitdiff
|
tree
2014-04-02
David van der Sp
o
el
Remov
e
d possibili
t
y of
c
ompiling with GSL
.
commit
|
commitdiff
|
tree
2014-03-31
David van der Sp
o
el
Fixed comp
i
lation is
s
ue
in
f
grid
.
cpp due to int
/
enum
commit
|
commitdiff
|
tree
2014-03-06
David van der Spoel
S
i
x new quote
s
f
rom classi
c
literature
.
commit
|
commitdiff
|
tree
2014-02-11
David va
n
der
S
p
oel
Fixed
a
noth
e
r vmdio issue
.
commit
|
commitdiff
|
tree
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