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Added new testing code for normal mode analysis.
2018-10-16
Mag
n
us
L
undborg
M
o
ve gmx_ffp
a
ra
m
s_t to
forcefield
p
arameters
commit
|
commitdiff
|
tree
2018-10-15
Magnus Lundbor
g
Enable outpu
t
of a
v
erage
p
ull
f
o
rce and positions
.
commit
|
commitdiff
|
tree
2018-10-03
Magn
u
s Lu
n
dborg
Allow using COM of
prev
i
ous step as PBC reference
commit
|
commitdiff
|
tree
2018-09-26
Magnu
s
Lundbor
g
Added pul
l
CheckPbcWithinGroup() t
o
chec
k
one grou
p
commit
|
commitdiff
|
tree
2018-09-25
M
a
gnus Lundborg
A
d
d margin as inp
u
t
t
o pul
l
GroupObey
s
P
b
cRestricti
o
ns
commit
|
commitdiff
|
tree
2018-09-21
Magnus Lundborg
Fixes
a
b
u
g in pull group
s
ize
ca
l
culati
o
n
commit
|
commitdiff
|
tree
2018-09-07
Mag
n
us Lundbo
r
g
Ch
e
ck
q perturbation
when PME o
n
GPU is teste
d
commit
|
commitdiff
|
tree
2018-06-04
Magnu
s
L
u
ndborg
Write l
a
mbd
a
s a
n
d box to TNG at co
r
rect int
e
rva
l
s
commit
|
commitdiff
|
tree
2018-03-29
Magnus Lundborg
I
m
pro
v
ed check of if only fo
r
ces ar
e
comp
u
ted
i
n
d
o_pairs()
commit
|
commitdiff
|
tree
2017-12-05
Magnus Lundborg
SI
M
D accelerated Urey-Bradley
commit
|
commitdiff
|
tree
2017-11-18
Magnus L
u
ndborg
Added Ma
g
n
us L
u
ndbo
r
g a
s
cont
r
i
b
utor in the manual
.
Added
Magnus Lundborg
as contributor in the manual.
commit
|
commitdiff
|
tree
2017-11-08
Magnus L
u
ndbor
g
Update t
o
TNG v 1
.
8
.
1
commit
|
commitdiff
|
tree
2017-10-13
Magnus Lundborg
Do not include headers
r
elated t
o
ObservablesHistory
commit
|
commitdiff
|
tree
2017-10-03
Magnus Lundborg
Write atom masses
a
nd partial
c
ha
r
g
e
s
to TNG
commit
|
commitdiff
|
tree
2017-06-11
Magnus
Lundb
o
rg
Up
d
ated T
N
G to ver
s
ion 1
.
8
commit
|
commitdiff
|
tree
2015-12-05
Magnus Lundborg
Write forces and
v
elocities
t
o compr
e
ssed TNG
.
commit
|
commitdiff
|
tree
2015-11-30
Magn
u
s Lundborg
Fixed ty
p
os in outpu
t
.
commit
|
commitdiff
|
tree
2015-11-25
Magnus Lu
n
dborg
Use local variab
l
es instead of those in *ir
.
commit
|
commitdiff
|
tree
2015-06-24
Magnus Lundborg
Upda
t
e hea
d
er wh
e
n appending to TNG file
.
commit
|
commitdiff
|
tree
2015-06-12
Mag
n
us
L
u
ndborg
TNG
v
ersion
1
.
7
.
6
commit
|
commitdiff
|
tree
2015-05-16
Magnus Lundborg
TNG
v
ers
i
on 1
.
7
.
5
commit
|
commitdiff
|
tree
2015-04-21
Magn
u
s Lundbo
r
g
TNG
v
ersion 1
.
7
.
3
commit
|
commitdiff
|
tree
2014-11-24
Magnus Lundborg
When writin
g
TNG t
h
e inp
u
t mu
s
t con
t
ain
m
olecule data
.
commit
|
commitdiff
|
tree
2014-09-02
Mag
n
u
s Lundbo
r
g
TNG Fix for GMX_DOUBLE builds an
d
where ZLI
B
is n
o
t
.
.
.
commit
|
commitdiff
|
tree
2014-09-02
Ma
g
nus
L
undborg
Fix
data block length when un
c
ompressing TN
G
data
.
commit
|
commitdiff
|
tree
2014-09-01
Magnus Lundborg
TNG: Hand
l
e large fi
l
e
s
on 32 bit
s
ystems
.
commit
|
commitdiff
|
tree
2014-09-01
M
agnus Lundbo
r
g
Wh
e
n writin
g
T
NG include file
closi
n
g
in wallcycl
e
.
commit
|
commitdiff
|
tree
2014-08-21
Mag
n
us Lundbo
r
g
Fix
e
d TNG
m
emory alignment problem and reset po
i
nters
.
commit
|
commitdiff
|
tree
2014-07-05
Magnus Lundborg
Fix bug c
a
usi
n
g
reading nex
t
frame not to sto
p
.
commit
|
commitdiff
|
tree
2014-07-05
Magnus Lundborg
Fix tng_num_
f
rame_s
e
ts_get() wi
t
h no frame sets
.
commit
|
commitdiff
|
tree
2014-06-28
Magnus Lu
n
dborg
Updat
e
TNG build system
commit
|
commitdiff
|
tree
2014-06-24
Magnu
s
Lundborg
Improve
d
ch
e
ck t
o
decid
e
i
f to add
c
hain/resid
u
e
.
commit
|
commitdiff
|
tree
2014-06-19
Ma
g
nu
s
Lundb
o
rg
B
u
mped t
h
e TNG libr
a
ry to the latest version
.
commit
|
commitdiff
|
tree
2014-05-31
M
a
gnus Lu
n
d
borg
Fix bu
g
writing TNG outp
u
t from dump
.
commit
|
commitdiff
|
tree
2014-05-31
Magnus
Lundborg
B
u
g
fix in the TNG li
b
r
a
r
y
to improve reading
.
commit
|
commitdiff
|
tree
2014-04-24
Magnus
L
u
n
dbor
g
More e
f
f
i
cient
TNG selecti
o
n
g
r
o
u
p
c
reation
commit
|
commitdiff
|
tree
2014-04-16
Ma
g
nus Lundborg
Fixe
d
bug
i
nverting c
o
mpression precision
.
commit
|
commitdiff
|
tree
2014-03-01
Magnus Lundborg
Bumped TNG to
latest version
.
commit
|
commitdiff
|
tree
2014-02-13
Magnu
s
Lundborg
One
more bump
of
the T
N
G version
.
commit
|
commitdiff
|
tree
2014-02-13
Ma
g
nus Lundborg
Re
m
oved o
p
ti
o
n to u
s
e OpenMP with t
h
e TNG lib
r
ary
.
commit
|
commitdiff
|
tree
2014-02-12
Mag
n
u
s Lundborg
E
n
able TNG builds
on W
i
ndow
s
b
y default
.
commit
|
commitdiff
|
tree
2014-02-12
M
agnus
Lundborg
Bu
m
p
ed TNG to latest v
e
rsion
.
commit
|
commitdiff
|
tree
2014-02-11
Magnus Lundborg
Added information about h
o
w
t
o
c
i
te the TNG paper
.
commit
|
commitdiff
|
tree
2014-01-20
M
agnus
L
undbor
g
Ad
d
TNG
w
riting
a
nd read
i
ng
s
upp
o
rt
commit
|
commitdiff
|
tree
2013-10-29
Ma
g
nus Lund
b
org
Fixe
d
m
emory
leak in
g
mxdump
.
commit
|
commitdiff
|
tree
2013-09-02
Magnus Lundborg
Set upper case
of F
F
TW va
r
i
a
ble at the right p
l
ace
.
commit
|
commitdiff
|
tree
2013-04-29
Magnus Lun
d
borg
Fixes
"
Func
t
ion
type U-B not implemented in ip_pe
r
t
.
"
commit
|
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|
tree