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Fix ocl_kernel target
2019-07-09
D
a
vid
va
n
der
S
poel
F
i
x
ed small bug in gmx anaeig
commit
|
commitdiff
|
tree
2019-04-05
David van der
S
p
oel
F
i
x
ed m
a
nual
f
or dihedra
l
rest
r
aints
.
commit
|
commitdiff
|
tree
2019-03-31
David va
n
der Spoel
R
emoved confusin
g
gpp_
a
tomtype fun
c
tions
.
commit
|
commitdiff
|
tree
2019-02-18
David van der Sp
o
el
Precision fix for re
s
cbt code
.
commit
|
commitdiff
|
tree
2019-02-16
David van der
S
poel
Tests of restra
i
n
ed listed potent
i
als
.
commit
|
commitdiff
|
tree
2019-02-11
Dav
i
d van der Spoe
l
Remove
b
uggy
debug o
u
tput
.
commit
|
commitdiff
|
tree
2019-02-11
Davi
d
van der Spoel
Test
s
f
or polarization func
t
ions
.
commit
|
commitdiff
|
tree
2019-02-08
Dav
i
d van der Spoel
Further incr
e
ase of tole
r
anc
e
for angles
.
commit
|
commitdiff
|
tree
2019-02-08
D
a
v
id van der Spoel
Increased tolerance for angle functio
n
s
.
commit
|
commitdiff
|
tree
2019-02-08
David van der Spo
e
l
Increase toleranc
e
in Angle test
.
commit
|
commitdiff
|
tree
2019-02-08
David
v
an der Spo
e
l
Tests for listed fo
r
ce potential
s
.
commit
|
commitdiff
|
tree
2019-01-26
Dav
i
d
v
a
n d
e
r Spoel
Fix
e
d some
t
y
p
os in comments
.
commit
|
commitdiff
|
tree
2019-01-17
David
v
an der Spoel
Allow
m
ultiple coordina
t
e
s
ets in
l
isted_for
c
es test
.
commit
|
commitdiff
|
tree
2019-01-17
David
v
an d
e
r
S
poel
M
o
ved one r
e
gressi
o
nte
s
t to
c
o
r
e g
r
oma
c
s
.
commit
|
commitdiff
|
tree
2019-01-14
David v
a
n der Spoel
M
S
D tests f
o
r
t
he -mol option
.
commit
|
commitdiff
|
tree
2019-01-11
Da
v
id van
d
e
r Spoel
Added l
o
w-
l
e
v
e
l
te
s
ts f
o
r improper dihedr
a
ls
.
commit
|
commitdiff
|
tree
2018-12-31
David van
d
e
r
Sp
o
e
l
M
o
ve
d
generi
c
s
i
m
u
lat
i
o
ndat
a
base code to te
s
tutils
.
commit
|
commitdiff
|
tree
2018-12-30
Da
v
i
d
van der Spoel
Moved
i
np
u
t files for tests
t
o
s
i
mulation da
t
a
b
ase
.
commit
|
commitdiff
|
tree
2018-12-30
David va
n
der Spoel
Impl
e
mente
d
native n
o
rmal
m
ode
a
nalysis
t
e
sts
.
commit
|
commitdiff
|
tree
2018-12-22
D
avid
van der Spoel
Revert "Removed
t
_topolo
g
y from gmx msd"
commit
|
commitdiff
|
tree
2018-12-20
David van der
Sp
o
el
Re
m
oved t_topology from gmx msd
commit
|
commitdiff
|
tree
2018-12-05
David v
a
n
d
e
r
Spoel
Added
n
ew testing co
d
e for normal mode an
a
lysis
.
commit
|
commitdiff
|
tree
2018-12-04
D
a
vid van der Spoel
Sma
l
l
u
p
date to m
d
run tes
t
s
.
commit
|
commitdiff
|
tree
2018-12-04
Dav
i
d van der Spoel
Re
m
oved g
m
x morph
commit
|
commitdiff
|
tree
2018-12-04
D
avid van
d
e
r Spoel
Removed gmx dyndom
commit
|
commitdiff
|
tree
2018-12-04
David
v
an d
e
r Sp
o
el
R
emov
e
d
g
mx a
n
adock
commit
|
commitdiff
|
tree
2018-11-21
Davi
d
van der
S
p
oel
Merge branch 'rel
e
ase-2019'
commit
|
commitdiff
|
tree
2018-11-18
David va
n
der Spoel
A
dded cit
a
tion for new ana
l
ys
i
s functiona
l
ity
.
commit
|
commitdiff
|
tree
2018-11-11
Dav
i
d van der
S
p
oel
Fix
entropy calcula
t
ion in gmx anaeig
commit
|
commitdiff
|
tree
2018-11-09
Dav
i
d v
a
n der
S
p
o
e
l
Change get_atom_index to allow multiple
molecul
e
s
.
commit
|
commitdiff
|
tree
2018-10-11
David v
a
n der
S
poel
R
ein
s
tated quasiha
r
monic entropy
cal
c
ula
t
ion in gmx
.
.
.
commit
|
commitdiff
|
tree
2018-09-11
Dav
i
d va
n
der
S
p
o
e
l
A
d
d
e
d
optio
n
to g
m
x nm
e
ig to print
ZPE
.
commit
|
commitdiff
|
tree
2018-06-12
D
avid van
d
er S
p
oe
l
Let gmx nmeig print therm
o
c
hemistry
.
commit
|
commitdiff
|
tree
2018-03-21
David van de
r
Spoel
Renam
e
d
e
nt
r
opy
.
*
t
o thermochemi
s
try
.
*
commit
|
commitdiff
|
tree
2018-03-16
David
van
d
er Spoel
S
p
lit off ent
r
opy
calculatio
n
to separat
e
file
.
commit
|
commitdiff
|
tree
2017-12-28
David van der S
p
oel
Fixes
a
n
d
updates for
xp
l
or2gml
.
pl and
a
tom_nom
.
tbl
commit
|
commitdiff
|
tree
2017-11-06
Davi
d
van d
e
r Sp
o
el
Fixed
check for wate
r
in gen_vsit
e
.
cpp
commit
|
commitdiff
|
tree
2017-11-02
David
v
an
d
er Spoel
New mdp input for electric fields
.
commit
|
commitdiff
|
tree
2017-10-30
David
van der S
p
oe
l
Fixed
m
dp ou
t
p
u
t from el
e
c
t
r
i
c field
c
o
d
e
.
commit
|
commitdiff
|
tree
2017-10-30
David v
a
n der Sp
o
el
A
dded option -water tips3p to pdb2gmx
.
commit
|
commitdiff
|
tree
2017-10-23
D
avid van
der Sp
o
el
Sp
l
it off
t
he NMR related analyses f
r
om gmx en
e
rgy
.
commit
|
commitdiff
|
tree
2017-10-17
David
v
an
der Spoel
Fixed missing entr
i
es i
n
nrnb
array
s
.
commit
|
commitdiff
|
tree
2017-08-15
D
a
v
id va
n
der
S
p
o
el
W
o
rk
e
d ar
o
u
nd missing OpenMP imple
m
entation in or
i
res
.
commit
|
commitdiff
|
tree
2017-08-03
David van de
r
Spoel
Fixed bug i
n
g
mx
d
isre
s
indexi
n
g
a
r
rays
.
commit
|
commitdiff
|
tree
2017-08-02
David van der Spoel
W
o
rked
around missi
n
g OpenMP
imple
m
entation in
orires
.
commit
|
commitdiff
|
tree
2017-07-28
David van der Spoel
Added
u
nit-test f
o
r orientation restraints output
.
commit
|
commitdiff
|
tree
2017-07-19
David van
der Spoel
Re
m
o
v
ed unnecessary static
decla
r
ations for com
m
and
.
.
.
commit
|
commitdiff
|
tree
2017-07-19
David van de
r
Spo
e
l
Fixed t
e
st-order
d
ependency
i
n
gmxp
r
eprocess tests
.
commit
|
commitdiff
|
tree
2017-07-19
David van
d
er
Spoel
F
ix non-repro
d
u
cability of cl
u
st
s
ize test
s
.
commit
|
commitdiff
|
tree
2017-05-01
David va
n
der S
p
oel
Xp
m
tes
t
for gmx clustsi
z
e
commit
|
commitdiff
|
tree
2017-03-12
Dav
i
d van der Spoel
Ad
d
ed t
e
sts
f
or gmx clusts
i
ze
.
commit
|
commitdiff
|
tree
2017-03-04
David van der Spoel
R
e
moves rogue printing
t
o
x
v
g
file in gmx
mindist
commit
|
commitdiff
|
tree
2017-02-27
Da
v
id
van der Spoel
Fixes bu
g
in g
m
x
solvat
e
with -sh
e
ll
t
hat
y
ie
l
ded 0
.
.
.
commit
|
commitdiff
|
tree
2017-02-03
D
a
vid van der
S
poe
l
F
ixes
S
E
G
V
in gmx o
r
d
er
.
commit
|
commitdiff
|
tree
2017-02-02
Da
v
id
v
a
n
der S
p
oe
l
O
n
ly
p
rint all dangling a
t
oms with grompp -
v
commit
|
commitdiff
|
tree
2017-01-23
D
avid van der Spoel
Added reference for dihedral func
t
ion
i
n OPLS
.
commit
|
commitdiff
|
tree
2016-12-07
David van der Spoel
Couple of new
quot
e
s
commit
|
commitdiff
|
tree
2016-11-18
D
avid van der S
p
o
e
l
Added fi
r
st tests of bonded force functions
.
commit
|
commitdiff
|
tree
2016-10-14
D
a
vid
v
a
n de
r
Spoel
Fixes some
m
e
mory leaks associated with test
i
ng applied
.
.
.
commit
|
commitdiff
|
tree
2016-10-07
David
v
a
n
der Spoel
M
o
dular
i
ze e
l
ectric
f
ield handli
n
g
commit
|
commitdiff
|
tree
2016-09-27
Da
v
i
d
van der Spoel
Fixed script
x
plo
r
2gmx
.
p
l
t
o
work w
i
th G
M
XDATA
commit
|
commitdiff
|
tree
2016-09-26
David van
d
e
r S
p
oel
Fixes issue
with Release build
in corre
l
ati
o
n functions
.
commit
|
commitdiff
|
tree
2016-09-20
David van
d
er
Sp
o
el
Made correlation fun
c
tion
rou
t
i
n
e use std::v
e
ct
o
r
commit
|
commitdiff
|
tree
2016-09-05
D
a
vid van der S
p
oel
Merge "
M
erge b
r
an
c
h rele
a
se-2016"
commit
|
commitdiff
|
tree
2016-08-24
David van der Spoel
Added documentation
f
or shell pot
e
ntials
.
commit
|
commitdiff
|
tree
2016-08-03
Dav
i
d van der Spoel
Three new quotes
.
commit
|
commitdiff
|
tree
2016-07-31
David van der Spoel
Mer
g
e "Merge branc
h
releas
e
-5
-
1 into
release-2016"
.
.
.
commit
|
commitdiff
|
tree
2016-07-29
Da
v
id v
a
n de
r
Spoel
Fix
e
s
i
ncor
r
e
ct c
h
arges in OPLS/AA-L f
o
r H
I
SD and HISE
commit
|
commitdiff
|
tree
2016-07-08
Da
v
id van der Spoe
l
Merge "Merge branch
releas
e
-5-1 into re
l
ease-2016
"
.
.
.
commit
|
commitdiff
|
tree
2016-07-08
David van der Spoel
Intro
d
u
c
e fatal e
r
ror for too f
e
w frames in g
m
x dos
.
commit
|
commitdiff
|
tree
2016-06-27
David van der Spoel
Made gmx dos
work again
.
commit
|
commitdiff
|
tree
2016-06-22
David van der Spoel
Removed spurious r_ij i
n
f
orce for Mors
e
pote
n
t
i
al
.
.
.
commit
|
commitdiff
|
tree
2016-05-08
D
a
vid van
d
er
Spoel
Modify lmfit li
b
ra
r
y to avoid cla
s
hes with o
t
her versions
.
commit
|
commitdiff
|
tree
2016-03-23
David van der Spoel
Rem
o
v
e
d
srenew
t
hat wa
s
m
aking array smaller incorre
c
tly
.
commit
|
commitdiff
|
tree
2016-03-18
David van der S
p
oel
Fixed divisio
n
by zero in pola
r
ize
.
commit
|
commitdiff
|
tree
2016-01-20
David van
der
S
poe
l
Couple
o
f
new quot
e
s
commit
|
commitdiff
|
tree
2016-01-07
Dav
i
d v
a
n
der Spoel
Made normal modes work w
i
t
h shells and
vsites
commit
|
commitdiff
|
tree
2015-11-24
Dav
i
d
v
a
n
d
er Spo
e
l
Fixes newly introduced bug i
n
m
a
ke_ndx
.
commit
|
commitdiff
|
tree
2015-11-23
David van der
Spoel
Moved domdec s
t
ructu
r
es o
u
t
of commre
c
.
h
.
commit
|
commitdiff
|
tree
2015-11-22
David van
d
er Spoel
Cl
e
anups in legacyh
e
a
d
er/
t
ypes/commrec
.
h
commit
|
commitdiff
|
tree
2015-11-21
Dav
i
d van der Spoel
Merge
d
le
g
a
c
y
h
e
aders/
t
ypes/qmmmrec
.
h
into mdlib
/
qm
m
m
.
h
commit
|
commitdiff
|
tree
2015-11-21
David va
n
der Sp
o
el
Mer
g
ed ge
n
born
.
h from legac
y
hea
d
ers/t
y
p
e
s into mdlib
.
.
.
commit
|
commitdiff
|
tree
2015-11-20
David van der Spoel
Moved legacyheaders/types/
g
r
o
up
.
h to mdtypes
.
commit
|
commitdiff
|
tree
2015-11-20
David
va
n
der
Spoel
Merged legacyheaders/
t
ypes/ns
.
h and nblist
.
h to
m
dtypes
.
.
.
commit
|
commitdiff
|
tree
2015-11-20
David van der Spoel
Comb
i
ne enums
.
h and names*
.
commit
|
commitdiff
|
tree
2015-11-20
David va
n
der Spoe
l
Me
r
g
ed
legacyhead
e
r
s/nr
n
b
.
h and typ
e
s/nr
n
b
.
h to
gmxlib
.
commit
|
commitdiff
|
tree
2015-11-20
D
a
vid van der S
p
oel
Mo
v
ed mdatom
.
h
from legacyhead
e
r/types to mdt
y
p
e
s
.
commit
|
commitdiff
|
tree
2015-11-20
D
a
vid van
d
er Spoel
Moved legacyheaders/types/energy
.
h
to mdtypes
.
commit
|
commitdiff
|
tree
2015-11-15
David van der Sp
o
e
l
Merged
l
e
gacyheaders/ty
p
e
s
/inputrec
.
h into
m
d
types
.
.
.
commit
|
commitdiff
|
tree
2015-11-15
David va
n
der Spoel
Merged l
e
gacy
h
eaders/types/st
a
te
.
h int
o
m
dtypes/state
.
h
commit
|
commitdiff
|
tree
2015-11-13
David van der Spoel
R
e
p
l
aced atom_id b
y
int
.
commit
|
commitdiff
|
tree
2015-11-13
Dav
i
d van d
e
r S
p
oel
Mov
e
d
g
en
b
or
n
.
h to mdlib
commit
|
commitdiff
|
tree
2015-11-12
David van der Spo
e
l
Moved txtdump
.
*
to fileio
.
commit
|
commitdiff
|
tree
2015-11-12
David van der Spoel
Moved copyrite
.
* to fil
e
io from gmxlib and
l
egacyhea
d
ers
.
commit
|
commitdiff
|
tree
2015-11-11
David
van der
Spoe
l
Moved inputrec
.
*
from gmxlib and legacyheader
s
t
o
mdtypes
.
commit
|
commitdiff
|
tree
2015-11-10
David van der Spoe
l
Removed legacyhe
a
d
ers/
t
yp
e
defs
.
h
commit
|
commitdiff
|
tree
2015-11-03
Da
v
id van der Spoel
Moved df_history utility routines from typede
f
s to
.
.
.
commit
|
commitdiff
|
tree
2015-11-01
David van
der
S
p
oel
Replaced
N
O
T
SET
f
rom typedefs
.
h
b
y lo
c
al solutions
.
commit
|
commitdiff
|
tree
2015-10-23
Davi
d
van
d
er Sp
o
el
Re
m
oved energy
h
i
s
t
o
r
y code fr
o
m type
d
efs to a separat
e
.
.
.
commit
|
commitdiff
|
tree
2015-10-18
Da
v
id
v
an de
r
Sp
o
el
Moved pbc/cut-off
r
elated util
i
t
i
es from typedefs to
.
.
.
commit
|
commitdiff
|
tree
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