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Tests for polarization functions.
2019-02-11
David van der
Sp
o
e
l
Tests
f
or
p
ola
r
iz
a
ti
o
n functi
o
n
s
.
commit
|
commitdiff
|
tree
2019-02-08
David
van der S
p
oe
l
Further increase of
tolera
n
ce for
angles
.
commit
|
commitdiff
|
tree
2019-02-08
David van der S
p
oel
Increased tol
e
r
ance fo
r
angle fu
n
cti
o
ns
.
commit
|
commitdiff
|
tree
2019-02-08
David
v
an de
r
Spoel
Increase
tol
e
rance
i
n Angle test
.
commit
|
commitdiff
|
tree
2019-02-08
David
van der
S
po
e
l
Test
s
for list
e
d fo
r
ce po
t
ential
s
.
commit
|
commitdiff
|
tree
2019-01-26
David van
d
er
S
poel
Fixed some typos
in c
o
mme
n
ts
.
commit
|
commitdiff
|
tree
2019-01-17
David van der Spo
e
l
Allow mu
l
tiple coordinate
s
ets i
n
listed_forces
t
e
s
t
.
commit
|
commitdiff
|
tree
2019-01-17
David van der Spo
e
l
Mov
e
d on
e
regressiontest to core
g
romacs
.
commit
|
commitdiff
|
tree
2019-01-14
Da
v
id van der Spo
e
l
MSD
tests for the -mol option
.
commit
|
commitdiff
|
tree
2019-01-11
David van
d
e
r Spoel
Add
e
d l
o
w
-le
v
el tests
fo
r
improper dihedral
s
.
commit
|
commitdiff
|
tree
2018-12-31
David van der S
p
oel
Moved g
e
neric si
m
ulationdata
b
ase co
d
e to testutils
.
commit
|
commitdiff
|
tree
2018-12-30
David van der S
p
oel
M
oved input
f
iles for
tests to s
i
mula
t
io
n
database
.
commit
|
commitdiff
|
tree
2018-12-30
David van
der Sp
o
el
Implem
e
n
t
ed
n
a
t
ive normal mode anal
y
s
is te
s
ts
.
commit
|
commitdiff
|
tree
2018-12-22
David van der Spoel
Revert "Removed
t_to
p
olog
y
fr
o
m
gmx ms
d
"
commit
|
commitdiff
|
tree
2018-12-20
David van der Spoel
Remov
e
d
t_topology from gmx ms
d
commit
|
commitdiff
|
tree
2018-12-05
David van der Spoel
Add
e
d new testing code
f
or normal
m
ode analysis
.
commit
|
commitdiff
|
tree
2018-12-04
Da
v
id van d
e
r S
p
oel
Small update to mdrun te
s
ts
.
commit
|
commitdiff
|
tree
2018-12-04
Dav
i
d van d
e
r
Spoel
Remove
d
g
m
x mor
p
h
commit
|
commitdiff
|
tree
2018-12-04
Davi
d
van d
e
r
Spoel
Rem
o
ved gmx dyndom
commit
|
commitdiff
|
tree
2018-12-04
David v
a
n de
r
Spoel
Re
m
oved gmx anadock
commit
|
commitdiff
|
tree
2018-11-21
Dav
i
d van
der Spoe
l
Merge branch
'
re
l
ease-2019
'
commit
|
commitdiff
|
tree
2018-11-18
David van der S
p
oel
A
d
ded citation for new
analysis fu
n
ctiona
l
i
t
y
.
commit
|
commitdiff
|
tree
2018-11-11
D
avid van der Spoel
F
i
x
en
t
rop
y
calcul
a
tion in
g
mx anaeig
commit
|
commitdiff
|
tree
2018-11-09
David van d
e
r
Spoe
l
Change get_atom_index to
a
llo
w
multiple m
o
lecu
l
es
.
commit
|
commitdiff
|
tree
2018-10-11
David van der Spo
e
l
Reinstated quasiharmonic entropy
c
alculati
o
n in gmx
.
.
.
commit
|
commitdiff
|
tree
2018-09-11
D
a
vid va
n
d
e
r Spoel
Adde
d
option to
g
mx nmeig to print ZPE
.
commit
|
commitdiff
|
tree
2018-06-12
David v
a
n der S
p
oe
l
Le
t
gmx
n
meig
p
rin
t
thermochemistry
.
commit
|
commitdiff
|
tree
2018-03-21
David v
a
n der Spoel
Renamed entropy
.
*
t
o thermo
c
hemistry
.
*
commit
|
commitdiff
|
tree
2018-03-16
Da
v
id va
n
d
er Spoel
Split off e
n
tropy cal
c
u
lation
to separate file
.
commit
|
commitdiff
|
tree
2017-12-28
David
va
n
der Spoel
F
ixes and updates
f
o
r x
p
lor2gml
.
pl an
d
atom_nom
.
tbl
commit
|
commitdiff
|
tree
2017-11-06
Dav
i
d van der Spoel
Fixed
che
c
k for wa
t
e
r
i
n
gen_vsite
.
c
p
p
commit
|
commitdiff
|
tree
2017-11-02
David van der Spoel
New
mdp
input for electric fields
.
commit
|
commitdiff
|
tree
2017-10-30
Davi
d
van de
r
Spoel
Fixed
mdp output
from
e
lectric field code
.
commit
|
commitdiff
|
tree
2017-10-30
David v
a
n der Spoe
l
Added
option -water tips3p to pdb2gmx
.
commit
|
commitdiff
|
tree
2017-10-23
David van der Spoel
Split of
f
the NMR re
l
ated analyses f
r
om g
m
x energy
.
commit
|
commitdiff
|
tree
2017-10-17
David va
n
d
e
r Sp
o
el
Fixed missing entries
in nrn
b
arrays
.
commit
|
commitdiff
|
tree
2017-08-15
David van der Spo
e
l
Worked ar
o
und
m
issing Ope
n
MP implementation in orire
s
.
commit
|
commitdiff
|
tree
2017-08-03
David van der Spoel
Fi
x
ed bu
g
in
gm
x
disres in
d
exing arrays
.
commit
|
commitdiff
|
tree
2017-08-02
D
avid van
der Spoel
Worked
around miss
i
n
g O
p
enMP implementation in orir
e
s
.
commit
|
commitdiff
|
tree
2017-07-28
David van der Sp
o
e
l
Ad
d
ed unit-
t
es
t
for orient
a
tion re
s
traints output
.
commit
|
commitdiff
|
tree
2017-07-19
David van der Spoel
R
e
moved unnecessary static de
c
laration
s
for comma
n
d
.
.
.
commit
|
commitdiff
|
tree
2017-07-19
David v
a
n
d
er Spoel
Fixed test-order d
e
pendency i
n
gmxprepro
c
e
s
s tests
.
commit
|
commitdiff
|
tree
2017-07-19
David van
d
e
r
Spoel
Fix non-r
e
producabilit
y
of c
l
usts
i
ze tests
.
commit
|
commitdiff
|
tree
2017-05-01
D
avid van d
e
r Sp
o
el
Xpm t
e
st for gmx
c
lustsiz
e
commit
|
commitdiff
|
tree
2017-03-12
David van der
Spoel
Added te
s
ts for gmx clustsiz
e
.
commit
|
commitdiff
|
tree
2017-03-04
Davi
d
van der S
p
oel
Remov
e
s rogue printing to xvg fil
e
in
g
m
x
mindi
s
t
commit
|
commitdiff
|
tree
2017-02-27
D
a
vid
van der Spoe
l
Fix
e
s bu
g
in gm
x
s
ol
v
ate with
-
shell that
yiel
d
ed 0
.
.
.
commit
|
commitdiff
|
tree
2017-02-03
David van der Spoel
F
ixes SEG
V
in gmx order
.
commit
|
commitdiff
|
tree
2017-02-02
David
v
an der S
p
oel
O
nly
p
r
int all d
a
ngling atoms w
i
th g
r
omp
p
-v
commit
|
commitdiff
|
tree
2017-01-23
Dav
i
d van der Spoel
A
dded
reference for dih
e
d
ral fu
n
ction in OPLS
.
commit
|
commitdiff
|
tree
2016-12-07
D
avid van der Spoel
C
o
uple of
new quotes
commit
|
commitdiff
|
tree
2016-11-18
David van der Spoel
Added first
tests
of bon
d
e
d
force
fu
n
ctions
.
commit
|
commitdiff
|
tree
2016-10-14
David van der Spoel
Fixes som
e
memory
le
a
k
s as
s
ociated with te
s
ting app
l
ied
.
.
.
commit
|
commitdiff
|
tree
2016-10-07
David van der
S
poel
Mod
u
larize el
e
ctric
f
ield handling
commit
|
commitdiff
|
tree
2016-09-27
David van der Spoel
F
ixed script
xplo
r
2gmx
.
p
l
t
o
work with G
M
XDAT
A
commit
|
commitdiff
|
tree
2016-09-26
Da
v
i
d
va
n
der Spoel
Fixes issu
e
w
ith Release buil
d
in c
o
rrelati
o
n functions
.
commit
|
commitdiff
|
tree
2016-09-20
D
a
vid van
d
er Spoel
Made
c
o
rrelati
o
n function routine
use std:
:
vector
commit
|
commitdiff
|
tree
2016-09-05
David van der Spoel
M
e
rge
"
M
erge branch release-2016"
commit
|
commitdiff
|
tree
2016-08-24
Dav
i
d
v
an der Spo
e
l
Added documentation for
s
hel
l
po
t
enti
a
ls
.
commit
|
commitdiff
|
tree
2016-08-03
Davi
d
v
a
n der
S
poe
l
Thre
e
new quotes
.
commit
|
commitdiff
|
tree
2016-07-31
D
avid
v
a
n
der Spoel
M
erge "Mer
g
e b
r
anch
r
elease
-
5
-1 into
r
elea
s
e-2
0
16"
.
.
.
commit
|
commitdiff
|
tree
2016-07-29
David
van
d
er Spoel
Fixes incor
r
ect
charges in OPLS/
A
A-L f
o
r
HISD and HISE
commit
|
commitdiff
|
tree
2016-07-08
David v
a
n
de
r
Sp
o
el
Merge "Mer
g
e bran
c
h
release-5-1 i
n
t
o release-2016"
.
.
.
commit
|
commitdiff
|
tree
2016-07-08
David van
der
S
poel
Introduce fatal error fo
r
too fe
w
frames in gmx dos
.
commit
|
commitdiff
|
tree
2016-06-27
David van
d
er Sp
o
e
l
Made gmx
dos w
o
rk again
.
commit
|
commitdiff
|
tree
2016-06-22
David v
a
n
d
er Spoe
l
Rem
o
ved spurious r_ij in
force f
o
r
M
or
s
e potential
.
.
.
commit
|
commitdiff
|
tree
2016-05-08
David van
d
e
r Spoel
Mod
i
f
y
l
m
fit lib
r
ary to av
o
id cl
a
s
hes with
o
ther versions
.
commit
|
commitdiff
|
tree
2016-03-23
D
a
vid van
d
e
r Spo
e
l
Removed sr
e
new that was ma
k
ing a
r
ray
s
m
aller inco
r
rectly
.
commit
|
commitdiff
|
tree
2016-03-18
David van der
Spoel
F
i
xed
d
ivision by
z
er
o
in
polariz
e
.
commit
|
commitdiff
|
tree
2016-01-20
David
va
n
der Spoel
Coupl
e
of new
q
u
o
tes
commit
|
commitdiff
|
tree
2016-01-07
David van der
S
poel
Made normal mode
s
w
o
rk with s
h
ells and vsites
commit
|
commitdiff
|
tree
2015-11-24
David van
der Spoel
F
i
x
es new
l
y
i
ntroduced bug
i
n
make
_
n
d
x
.
commit
|
commitdiff
|
tree
2015-11-23
David v
a
n der
S
p
oe
l
Mov
e
d domdec s
t
r
uctu
r
e
s
ou
t
of comm
r
ec
.
h
.
commit
|
commitdiff
|
tree
2015-11-22
David
v
a
n
der Spoel
C
l
eanu
p
s in legacyhe
a
der/types/com
m
rec
.
h
commit
|
commitdiff
|
tree
2015-11-21
D
avid
v
an
d
er
S
poel
Merged
lega
c
yheaders/types/qmmmrec
.
h
into mdlib/qm
m
m
.
h
commit
|
commitdiff
|
tree
2015-11-21
D
avid
v
a
n der Spoel
Merged genbor
n
.
h
fr
o
m l
e
gacyhead
e
r
s
/types into mdlib
.
.
.
commit
|
commitdiff
|
tree
2015-11-20
David van der Sp
o
el
Moved legacyhe
a
ders/types/gro
u
p
.
h
to md
t
ypes
.
commit
|
commitdiff
|
tree
2015-11-20
Davi
d
v
a
n
der
Spoel
Merged lega
c
yheaders/types/ns
.
h
a
n
d nblist
.
h to mdt
y
pes
.
.
.
commit
|
commitdiff
|
tree
2015-11-20
Davi
d
van
d
e
r Spoel
C
o
mbin
e
enums
.
h
a
nd names*
.
commit
|
commitdiff
|
tree
2015-11-20
David van der Spoel
Merged
legacy
h
eaders/
n
rnb
.
h and types/nrnb
.
h
t
o gmxli
b
.
commit
|
commitdiff
|
tree
2015-11-20
David van d
e
r Spoel
Moved mdatom
.
h from l
e
gacyhea
d
er/ty
p
es to mdtypes
.
commit
|
commitdiff
|
tree
2015-11-20
Da
v
id van der
S
po
e
l
Moved legacyhead
e
rs/types/energ
y
.
h to mdtypes
.
commit
|
commitdiff
|
tree
2015-11-15
David van der Spoel
M
e
rged le
g
acyheade
r
s/types/i
n
p
u
t
r
ec
.
h in
t
o
m
dtypes
.
.
.
commit
|
commitdiff
|
tree
2015-11-15
David van der
Sp
o
el
Merged legacyh
e
ad
e
rs/typ
e
s/state
.
h
into
mdtyp
e
s
/
s
t
a
te
.
h
commit
|
commitdiff
|
tree
2015-11-13
David va
n
der Spoel
R
eplaced atom
_
i
d
b
y int
.
commit
|
commitdiff
|
tree
2015-11-13
David van der Spoel
Moved genborn
.
h to mdlib
commit
|
commitdiff
|
tree
2015-11-12
Da
v
id va
n
d
e
r
Sp
o
el
M
oved tx
t
dump
.
* to
f
il
e
io
.
commit
|
commitdiff
|
tree
2015-11-12
Da
v
id
v
an der Spoel
Moved
c
opyrite
.
* to fi
l
eio from
g
m
xlib and leg
a
cyhea
d
e
rs
.
commit
|
commitdiff
|
tree
2015-11-11
David van d
e
r Spoel
Moved inputrec
.
* from
g
m
x
lib and legacyheaders t
o
md
t
yp
e
s
.
commit
|
commitdiff
|
tree
2015-11-10
David v
a
n der Spoel
Removed legacyhea
d
ers/typed
e
f
s
.
h
commit
|
commitdiff
|
tree
2015-11-03
David van der Spoel
Moved df_hist
o
ry uti
l
ity r
o
utin
e
s from t
y
pedef
s
to
.
.
.
commit
|
commitdiff
|
tree
2015-11-01
David van der Spoel
Replaced NOTSET from typed
e
f
s
.
h by local
so
l
ut
i
ons
.
commit
|
commitdiff
|
tree
2015-10-23
David
v
a
n der Spoel
Removed ene
r
gyhisto
r
y code fr
o
m
t
ype
d
ef
s
t
o
a
separate
.
.
.
commit
|
commitdiff
|
tree
2015-10-18
D
a
vi
d
van der Spo
e
l
M
o
ved pbc/cut-off r
e
lated utilities
f
r
om typedefs to
.
.
.
commit
|
commitdiff
|
tree
2015-10-15
David van der
S
poel
Freed memory in legac
y
st
a
tistics routines
.
commit
|
commitdiff
|
tree
2015-10-03
David va
n
der Spoel
Removed simple
.
h
commit
|
commitdiff
|
tree
2015-10-02
Dav
i
d van der Spoel
Removed simpl
e
.
h from nb_kernel_sse4_1_XX
commit
|
commitdiff
|
tree
2015-10-02
Dav
i
d van der
S
poel
Removed
simple
.
h from nb_ke
r
nel_sse2_XX
commit
|
commitdiff
|
tree
2015-10-02
Dav
i
d van der Sp
o
e
l
Removed
s
imple
.
h
f
r
o
m nb_kernel_c and
n
b_kerne
l
_sparc64
_
hpc
.
.
.
commit
|
commitdiff
|
tree
2015-10-02
D
avi
d
van d
e
r
Spoel
Removed include
s
imp
l
e
.
h from nb
_
kernel_a
v
x_12
8
_fma_XX
commit
|
commitdiff
|
tree
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