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Added new testing code for normal mode analysis.
2018-12-05
David van
der Spoel
Added new testing co
d
e for normal mode
a
n
a
lysis
.
commit
|
commitdiff
|
tree
2018-12-04
David van der Spoel
Small update to mdrun tests
.
commit
|
commitdiff
|
tree
2018-12-04
Da
v
id
v
an der Spoel
R
emoved gmx morph
commit
|
commitdiff
|
tree
2018-12-04
David van der Spoel
Removed gmx d
y
nd
o
m
commit
|
commitdiff
|
tree
2018-12-04
Da
v
id van d
e
r Spoel
Removed gmx anadock
commit
|
commitdiff
|
tree
2018-11-21
D
avi
d
v
an der Spoel
Merge bran
c
h
'relea
s
e-2019'
commit
|
commitdiff
|
tree
2018-11-18
David
v
an der
Spo
e
l
Added citation for new analysis functionality
.
commit
|
commitdiff
|
tree
2018-11-11
Da
v
id van
der
S
poe
l
Fi
x
entrop
y
calcul
a
ti
o
n in gmx anaeig
commit
|
commitdiff
|
tree
2018-11-09
David van
d
e
r Spoel
C
hange get_atom_ind
e
x to allow multiple molecules
.
commit
|
commitdiff
|
tree
2018-10-11
David
van der S
p
oel
Rein
s
tat
e
d quasi
h
ar
m
o
n
ic ent
r
opy c
a
l
c
ul
a
tion
i
n gmx
.
.
.
commit
|
commitdiff
|
tree
2018-09-11
Da
v
id van der
S
poel
A
d
ded op
t
ion
t
o
gmx nm
e
i
g to print
Z
PE
.
commit
|
commitdiff
|
tree
2018-06-12
Da
v
id
van der Spoel
Let gmx
nm
e
ig prin
t
t
hermo
c
hemistry
.
commit
|
commitdiff
|
tree
2018-03-21
Dav
i
d van der S
p
oel
R
e
named
entropy
.
* to thermochem
i
stry
.
*
commit
|
commitdiff
|
tree
2018-03-16
David van
d
e
r Spoel
Split off entropy calculation to sep
a
rate file
.
commit
|
commitdiff
|
tree
2017-12-28
David van der Spoe
l
Fixes and update
s
for xplo
r
2g
m
l
.
p
l and atom
_
nom
.
t
b
l
commit
|
commitdiff
|
tree
2017-11-06
David v
a
n der Spoel
F
ixed check for water in gen_vsite
.
cpp
commit
|
commitdiff
|
tree
2017-11-02
Davi
d
v
a
n
d
er Spoel
New m
d
p input for
e
lectri
c
field
s
.
commit
|
commitdiff
|
tree
2017-10-30
David van der S
p
o
el
Fixed
m
d
p output from el
e
ctric field co
d
e
.
commit
|
commitdiff
|
tree
2017-10-30
David van
d
er Spoel
Added option -wat
e
r
tip
s
3p to
pdb
2
gm
x
.
commit
|
commitdiff
|
tree
2017-10-23
David van de
r
S
p
oel
Sp
l
it of
f
the NMR related anal
y
s
e
s
from gmx energy
.
commit
|
commitdiff
|
tree
2017-10-17
David va
n
d
er Spoel
Fi
x
ed
missing en
t
ri
e
s
i
n n
r
nb arrays
.
commit
|
commitdiff
|
tree
2017-08-15
D
a
v
id van d
e
r Spoel
Worked arou
n
d m
i
ssing O
p
enMP impl
e
m
e
ntation in orire
s
.
commit
|
commitdiff
|
tree
2017-08-03
D
avid v
a
n der Spoe
l
F
i
x
e
d
bug
i
n
gmx
d
i
sre
s
indexing arr
a
ys
.
commit
|
commitdiff
|
tree
2017-08-02
Dav
i
d van der Spoel
Wo
r
ked a
r
ound missi
n
g Open
M
P imple
m
e
ntation
in orires
.
commit
|
commitdiff
|
tree
2017-07-28
D
a
vid van de
r
Spoel
Added un
i
t-test for orientat
i
on restraints output
.
commit
|
commitdiff
|
tree
2017-07-19
David van der Sp
o
el
Remo
v
ed
u
nn
e
cessary static de
c
la
r
a
t
ions for command
.
.
.
commit
|
commitdiff
|
tree
2017-07-19
David van de
r
Spoel
Fixed
t
est-order dep
e
n
dency in gmxpreproc
e
ss tes
t
s
.
commit
|
commitdiff
|
tree
2017-07-19
David v
a
n der Spoel
Fix
non-reproducability
of
clustsize
t
e
s
t
s
.
commit
|
commitdiff
|
tree
2017-05-01
Davi
d
v
an de
r
Spoe
l
Xpm t
e
st for
g
m
x clustsize
commit
|
commitdiff
|
tree
2017-03-12
Davi
d
van der
Sp
o
el
Ad
d
e
d tests
f
or gmx clustsize
.
commit
|
commitdiff
|
tree
2017-03-04
David van
d
er
S
poel
Rem
o
ves
r
o
g
ue pri
n
ting
to xvg
f
ile in g
m
x min
d
ist
commit
|
commitdiff
|
tree
2017-02-27
D
a
v
id van der Spoel
Fixes bug
in gmx solvate
w
ith -shell that yielde
d
0
.
.
.
commit
|
commitdiff
|
tree
2017-02-03
David
van der Spoel
Fix
e
s SE
G
V in
gmx
order
.
commit
|
commitdiff
|
tree
2017-02-02
David van d
e
r Spoel
O
n
ly print all dangl
i
n
g
atoms with g
r
om
p
p -v
commit
|
commitdiff
|
tree
2017-01-23
Davi
d
van der
Spoel
Added reference for dih
e
dral func
t
i
on in OP
L
S
.
commit
|
commitdiff
|
tree
2016-12-07
David van
d
er Spoe
l
C
ouple
of new qu
o
tes
commit
|
commitdiff
|
tree
2016-11-18
David van der Spoel
Added first
tests of b
o
nded force fu
n
ctions
.
commit
|
commitdiff
|
tree
2016-10-14
David van de
r
Sp
o
e
l
Fixes some me
m
or
y
leaks associated with testing app
l
ied
.
.
.
commit
|
commitdiff
|
tree
2016-10-07
D
avid van der Spoe
l
Modular
i
ze
electric
f
ield hand
l
ing
commit
|
commitdiff
|
tree
2016-09-27
D
a
vid van der Spoel
Fixe
d
script
xplor2gmx
.
pl
t
o
work with GM
X
DATA
commit
|
commitdiff
|
tree
2016-09-26
David v
a
n der
Spoel
Fixes issue with Release
b
uild in correlat
i
on
funct
i
ons
.
commit
|
commitdiff
|
tree
2016-09-20
David van der Spoel
Mad
e
correlation f
u
nc
t
io
n
routi
n
e use s
t
d::vector
commit
|
commitdiff
|
tree
2016-08-24
D
avid van der
Spoel
Added documentation for
s
h
e
ll potentials
.
commit
|
commitdiff
|
tree
2016-08-03
D
a
v
i
d van der
Spoel
Th
r
ee new quotes
.
commit
|
commitdiff
|
tree
2016-07-29
Davi
d
van
der Spoel
Fixes
incorrect
charges in OPLS
/
AA-L for H
I
S
D and HI
S
E
commit
|
commitdiff
|
tree
2016-07-08
D
avid
van
de
r
S
p
oel
I
ntro
d
uce fatal error for
too few frames in gmx dos
.
commit
|
commitdiff
|
tree
2016-06-27
David va
n
der Spoe
l
Made gmx dos work again
.
commit
|
commitdiff
|
tree
2016-06-22
Da
v
id van
der Spoel
Removed
s
p
u
rious r_ij in for
c
e for Morse potential
.
.
.
commit
|
commitdiff
|
tree
2016-05-08
Davi
d
va
n
der
S
poe
l
Mod
i
fy l
m
fit
l
i
bra
r
y to avo
i
d c
l
ashes with other versions
.
commit
|
commitdiff
|
tree
2016-03-23
David
va
n
der S
p
oel
R
emoved
s
renew that was
m
akin
g
ar
r
a
y
s
m
a
l
ler i
n
corr
e
ctly
.
commit
|
commitdiff
|
tree
2016-03-18
David v
a
n der
Spo
e
l
Fixed division
b
y zero in polari
z
e
.
commit
|
commitdiff
|
tree
2016-01-20
D
a
vid v
a
n
der
S
poel
Couple
of
n
ew
quotes
commit
|
commitdiff
|
tree
2016-01-07
David van der Sp
o
el
Made n
o
rmal modes work with
shells and vsit
e
s
commit
|
commitdiff
|
tree
2015-11-24
David van
d
er Spoel
F
i
x
es
n
ewly introdu
c
e
d
b
ug in
mak
e
_n
d
x
.
commit
|
commitdiff
|
tree
2015-11-23
David van der Spo
e
l
Moved do
m
de
c
structures
o
ut of commrec
.
h
.
commit
|
commitdiff
|
tree
2015-11-22
David
v
a
n
der Spo
e
l
Cleanups in legacyheader/types
/
commrec
.
h
commit
|
commitdiff
|
tree
2015-11-21
Dav
i
d
van der
Spoel
Merged legacyheaders/t
y
pes
/
q
m
mmr
e
c
.
h into mdlib/q
m
mm
.
h
commit
|
commitdiff
|
tree
2015-11-21
David
van der
Spoe
l
Merg
e
d genborn
.
h from legacyheaders/types into mdlib
.
.
.
commit
|
commitdiff
|
tree
2015-11-20
D
a
vid van d
e
r S
p
oe
l
M
oved legac
y
h
eaders/types/g
r
o
u
p
.
h
t
o mdtype
s
.
commit
|
commitdiff
|
tree
2015-11-20
David van d
e
r
Spo
e
l
Merged legacyheaders/type
s
/ns
.
h and nblist
.
h to md
t
ypes
.
.
.
commit
|
commitdiff
|
tree
2015-11-20
David van
der Spoel
Combine enums
.
h and names*
.
commit
|
commitdiff
|
tree
2015-11-20
D
a
v
i
d van der S
p
oel
Merged l
e
gacyheaders/nrnb
.
h and types/
n
rnb
.
h to
g
mxlib
.
commit
|
commitdiff
|
tree
2015-11-20
David van der Spoel
Move
d
m
d
at
o
m
.
h from leg
a
cyheade
r
/
t
y
p
es to mdtypes
.
commit
|
commitdiff
|
tree
2015-11-20
David v
a
n der Spoel
Moved legacy
h
ea
d
ers/ty
p
es/
e
nergy
.
h to mdtypes
.
commit
|
commitdiff
|
tree
2015-11-15
David van
d
er
S
poel
Merged legacy
h
e
aders/types/inputrec
.
h into mdtypes
.
.
.
commit
|
commitdiff
|
tree
2015-11-15
Da
v
id van der Spoel
Merged
legacyheaders/types/
s
tate
.
h into mdtype
s
/state
.
h
commit
|
commitdiff
|
tree
2015-11-13
David van der Spoel
Repl
a
ced atom_id by int
.
commit
|
commitdiff
|
tree
2015-11-13
David va
n
der Spoe
l
Moved
g
enborn
.
h to mdlib
commit
|
commitdiff
|
tree
2015-11-12
Da
v
id v
a
n der Spoel
Mov
e
d txtdu
m
p
.
*
to fileio
.
commit
|
commitdiff
|
tree
2015-11-12
David van de
r
Spoel
Moved co
p
yr
i
te
.
* to filei
o
f
r
om gmxlib and legacyheaders
.
commit
|
commitdiff
|
tree
2015-11-11
D
a
vid van
d
e
r
S
poel
M
oved inputrec
.
* fr
o
m gmxlib a
n
d legacyhead
e
rs to mdtyp
e
s
.
commit
|
commitdiff
|
tree
2015-11-10
Da
v
id va
n
der Sp
o
e
l
Removed legacyheade
r
s
/
ty
p
e
def
s
.
h
commit
|
commitdiff
|
tree
2015-11-03
David van der Spoel
Moved df_hi
s
t
ory util
i
t
y
ro
u
tine
s
from typedefs to
.
.
.
commit
|
commitdiff
|
tree
2015-11-01
Davi
d
v
a
n
der Spoel
R
e
plac
e
d NO
T
SET from t
y
pedefs
.
h by local
s
olutions
.
commit
|
commitdiff
|
tree
2015-10-23
David van d
e
r Spo
e
l
Removed energyhistory code from
t
y
p
edefs to a
s
eparate
.
.
.
commit
|
commitdiff
|
tree
2015-10-18
Dav
i
d van
d
er
Spoel
M
oved pbc/cut-of
f
related utilities from t
y
pe
d
efs t
o
.
.
.
commit
|
commitdiff
|
tree
2015-10-15
D
a
vid
v
a
n
de
r
Spoel
Freed memory
in legac
y
stati
s
tics routines
.
commit
|
commitdiff
|
tree
2015-10-03
David van der Spoel
Re
m
oved simple
.
h
commit
|
commitdiff
|
tree
2015-10-02
Davi
d
van
der Spoel
R
e
moved simp
l
e
.
h
f
rom nb_kernel_sse4_1_XX
commit
|
commitdiff
|
tree
2015-10-02
David van der Spoel
Removed simpl
e
.
h from
n
b_kernel_sse2_XX
commit
|
commitdiff
|
tree
2015-10-02
Da
v
id
van de
r
S
poel
Removed simple
.
h f
r
om nb_kern
e
l_c an
d
nb_kernel_
s
parc64_hpc
.
.
.
commit
|
commitdiff
|
tree
2015-10-02
David van der Spoel
R
e
moved i
n
clude
simple
.
h
f
rom nb_kern
e
l_avx_128_fm
a
_XX
commit
|
commitdiff
|
tree
2015-10-02
D
a
vid van der Spoel
Remov
e
d sim
p
le
.
h fro
m
nb_kernel_avx_256_XX
commit
|
commitdiff
|
tree
2015-10-02
David van der Spoe
l
Removed out
p
ut_
e
n
v
_t,
now using g
m
x_output_en
v
_t
*
.
.
.
commit
|
commitdiff
|
tree
2015-10-01
David
van der Spoel
Removed
types/nrnb
.
h from typedef
s
.
h
.
commit
|
commitdiff
|
tree
2015-09-30
Da
v
id v
a
n
der S
p
oe
l
Remov
e
d types/nb
l
ist
.
h and type
s
/nsgrid
.
h from typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-30
David va
n
der Spoel
Removed typ
e
s/mdatom
.
h from typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-29
David van de
r
Spoel
R
e
moved typ
e
s/inputrec
.
h
from typed
e
f
s
.
h
and
releted
.
.
.
commit
|
commitdiff
|
tree
2015-09-29
David van der Sp
o
el
Fixes bu
g
in the computation of Coefficient of Ther
m
al
.
.
.
commit
|
commitdiff
|
tree
2015-09-27
David van der Spoel
Removed ty
p
e
s/force
r
ec
.
h
from typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-25
D
avid van
d
e
r Spoe
l
Removed
include of
t
ypes/i
f
unc
.
h from typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-22
D
avid van der Spoel
Removed
four inclu
d
e
s from leg
a
cyheade
r
s/typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-22
David va
n
der Spoe
l
Removed le
g
acy
h
eade
r
s/typ
e
s/commrec_fwd
.
h from ty
p
edef
.
h
commit
|
commitdiff
|
tree
2015-09-10
David van der Spoel
Moved con
t
ent from mdrun
.
h to se
p
arat
e
headers
.
commit
|
commitdiff
|
tree
2015-09-10
David van der S
p
oel
Removed <sy
s
/typ
e
s
.
h> a
n
d "types/c
o
nstr
.
h" from typ
e
defs
commit
|
commitdiff
|
tree
2015-09-09
Da
v
id v
a
n der Spoel
R
e
moved filei
o
/trx
.
h from
typed
e
fs
.
h
commit
|
commitdiff
|
tree
2015-09-08
David va
n
der
Spoel
Mo
v
e
d func
t
i
o
n
s oper
a
ting on forc
e
rec to separate header
.
commit
|
commitdiff
|
tree
2015-08-28
Davi
d
van
de
r
Spoel
Added
energ
y
(edr)
f
ile type
to Op
t
ions heade
r
s
.
commit
|
commitdiff
|
tree
2015-08-28
Dav
i
d van d
e
r Spoel
Added
a
dditional
construc
t
or to S
t
ring
S
tream
c
l
a
ss
.
.
.
commit
|
commitdiff
|
tree
2015-08-03
David van
der Spoel
Made outp
u
t from dumping neightborlists eas
i
er to read
.
commit
|
commitdiff
|
tree
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