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Fixed script xplor2gmx.pl to work with GMXDATA
2016-09-27
Davi
d
van de
r
S
p
oel
F
ixed sc
r
ipt xplor2gmx
.
pl to work wit
h
G
M
XDATA
commit
|
commitdiff
|
tree
2016-08-03
David va
n
der Spo
e
l
Thr
e
e new
q
uotes
.
commit
|
commitdiff
|
tree
2016-07-29
David van der Sp
o
e
l
Fix
e
s
i
n
co
r
r
e
ct
c
h
a
rg
e
s
i
n OPLS/AA-L for
HISD
and HISE
commit
|
commitdiff
|
tree
2016-07-08
D
avid van der Spoel
Introduce fat
a
l
error
f
or too few fra
m
es in gmx dos
.
commit
|
commitdiff
|
tree
2016-06-27
David va
n
der Spoel
Made gmx dos wor
k
again
.
commit
|
commitdiff
|
tree
2016-06-22
David
van d
e
r Spoel
Remove
d
s
purious r_
i
j in force fo
r
Morse potentia
l
.
.
.
commit
|
commitdiff
|
tree
2016-05-08
D
a
vid
v
an der Spoel
Modify lmfit l
i
brary to avoid c
l
ash
e
s with other vers
i
ons
.
commit
|
commitdiff
|
tree
2016-03-23
David
v
an der Spo
e
l
R
e
moved srenew that was
m
ak
i
n
g arr
a
y smalle
r
incor
r
ect
l
y
.
commit
|
commitdiff
|
tree
2016-03-18
David van
der Spoel
F
ixed division by zero in pol
a
rize
.
commit
|
commitdiff
|
tree
2016-01-20
David va
n
der Spoel
Couple of
n
ew quotes
commit
|
commitdiff
|
tree
2016-01-07
David van der Spoel
Made norma
l
modes
work w
i
th shells and
vs
i
tes
commit
|
commitdiff
|
tree
2015-11-24
D
avid van der
S
poel
Fixes
n
ew
l
y
introduced bug in make_ndx
.
commit
|
commitdiff
|
tree
2015-11-23
David
van der Spoel
Move
d
domdec structures ou
t
of commrec
.
h
.
commit
|
commitdiff
|
tree
2015-11-22
David van der Spoel
Cleanu
p
s in legacyheader/types/co
m
mrec
.
h
commit
|
commitdiff
|
tree
2015-11-21
Davi
d
van
der
Spoel
Merg
e
d legacyheaders/ty
p
es/qmmmre
c
.
h
into mdlib/qmmm
.
h
commit
|
commitdiff
|
tree
2015-11-21
David van der
S
p
oel
Merged
gen
b
or
n
.
h from legacyh
e
ade
r
s/type
s
int
o
mdlib
.
.
.
commit
|
commitdiff
|
tree
2015-11-20
D
a
vi
d
van der Spoel
Move
d
legacyhe
a
d
e
r
s/ty
p
es/group
.
h to
mdtyp
e
s
.
commit
|
commitdiff
|
tree
2015-11-20
Davi
d
van
der Spoel
Merged legacyh
e
aders/types/ns
.
h an
d
nblist
.
h to
m
d
types
.
.
.
commit
|
commitdiff
|
tree
2015-11-20
David van
der Spoel
Co
m
bine enums
.
h a
n
d names*
.
commit
|
commitdiff
|
tree
2015-11-20
David
van de
r
Spoel
Merg
e
d
lega
c
y
headers/n
r
nb
.
h and types/n
r
nb
.
h to
gmxlib
.
commit
|
commitdiff
|
tree
2015-11-20
D
a
vid van der Spoel
Moved
m
datom
.
h
fr
o
m legacyheader/types to mdtypes
.
commit
|
commitdiff
|
tree
2015-11-20
Da
v
id van der Spoel
Moved lega
c
yheaders/type
s
/energy
.
h to mdtypes
.
commit
|
commitdiff
|
tree
2015-11-15
David van der
Spoel
Merged legacyhe
a
ders/types/inputrec
.
h into mdty
p
es
.
.
.
commit
|
commitdiff
|
tree
2015-11-15
David van d
e
r Spoel
Mer
g
ed
legac
y
headers/t
y
p
es/s
t
a
t
e
.
h into mdtypes/state
.
h
commit
|
commitdiff
|
tree
2015-11-13
David van de
r
Spoel
R
eplaced ato
m
_i
d
by i
n
t
.
commit
|
commitdiff
|
tree
2015-11-13
D
avid v
a
n der Spo
e
l
Moved
g
e
nborn
.
h to mdl
i
b
commit
|
commitdiff
|
tree
2015-11-12
David
van
d
e
r
Spoel
Moved t
x
td
u
mp
.
* to
f
ileio
.
commit
|
commitdiff
|
tree
2015-11-12
D
a
v
id van der Spo
e
l
Moved copyrite
.
*
to fileio from gmxlib and leg
a
cy
h
eaders
.
commit
|
commitdiff
|
tree
2015-11-11
David van d
e
r
S
p
oel
M
o
ved inp
u
tre
c
.
* from gmxlib and legacyheaders to mdtypes
.
commit
|
commitdiff
|
tree
2015-11-10
David v
a
n der Spoel
Removed
l
egacyhead
e
r
s/typedefs
.
h
commit
|
commitdiff
|
tree
2015-11-03
Da
v
id van der Spoel
Moved df_h
i
story u
t
ilit
y
ro
u
tines from
t
ypede
f
s to
.
.
.
commit
|
commitdiff
|
tree
2015-11-01
David van der Sp
o
el
Replac
e
d N
O
TSET from typedefs
.
h by local solutions
.
commit
|
commitdiff
|
tree
2015-10-23
David van der
S
poel
Removed ener
g
y
h
ist
o
r
y
c
ode from
typedefs
to a separ
a
te
.
.
.
commit
|
commitdiff
|
tree
2015-10-18
David van der
Spoel
Mo
v
e
d
pbc/cut-of
f
re
l
a
t
ed utilities from type
d
efs to
.
.
.
commit
|
commitdiff
|
tree
2015-10-15
Da
v
id van d
e
r
S
poel
Freed memory in legacy statistics
r
outines
.
commit
|
commitdiff
|
tree
2015-10-03
David van der Spoel
Removed simple
.
h
commit
|
commitdiff
|
tree
2015-10-02
David va
n
der S
p
o
el
Removed simple
.
h from n
b
_kernel
_
sse4_1
_
XX
commit
|
commitdiff
|
tree
2015-10-02
Da
v
id v
a
n der Spoel
Re
m
oved simple
.
h from nb_ke
r
nel
_
ss
e
2_X
X
commit
|
commitdiff
|
tree
2015-10-02
D
av
i
d
v
an der Spoel
Remove
d
simple
.
h from nb_ker
n
e
l
_c and nb_kernel_spa
r
c64_hpc
.
.
.
commit
|
commitdiff
|
tree
2015-10-02
David van
d
er Spoel
Re
m
oved inclu
d
e simple
.
h
from nb_ke
r
nel_a
v
x_128_fma_X
X
commit
|
commitdiff
|
tree
2015-10-02
David van der Spoel
Remov
e
d simple
.
h
from nb_
k
erne
l
_
a
vx_25
6
_X
X
commit
|
commitdiff
|
tree
2015-10-02
D
avid van der Spoel
Remov
e
d
o
utput_
e
nv_t, now using gm
x
_out
p
ut
_
e
nv_t *
.
.
.
commit
|
commitdiff
|
tree
2015-10-01
David
van der
Spoel
R
e
moved types/nrnb
.
h fr
o
m typedefs
.
h
.
commit
|
commitdiff
|
tree
2015-09-30
Da
v
i
d van der
S
poel
R
emove
d
types/
n
blist
.
h and types/nsgr
i
d
.
h from type
d
efs
.
h
commit
|
commitdiff
|
tree
2015-09-30
Da
v
id
v
an der S
p
oel
Remo
v
ed types/mdatom
.
h fr
o
m
t
yped
e
fs
.
h
commit
|
commitdiff
|
tree
2015-09-29
Da
v
id va
n
d
e
r Spo
e
l
Removed typ
e
s/
i
n
putrec
.
h from typedefs
.
h a
n
d releted
.
.
.
commit
|
commitdiff
|
tree
2015-09-29
David van d
e
r Sp
o
el
F
i
x
e
s
bug in
th
e
comp
u
t
a
ti
o
n of Coefficien
t
of T
h
ermal
.
.
.
commit
|
commitdiff
|
tree
2015-09-27
Dav
i
d
van
der Spoel
R
emo
v
ed ty
p
e
s
/forcerec
.
h from typed
e
fs
.
h
commit
|
commitdiff
|
tree
2015-09-25
David van de
r
Spoel
Removed inc
l
ude
o
f t
y
pes/i
f
u
n
c
.
h from t
y
pedefs
.
h
commit
|
commitdiff
|
tree
2015-09-22
David van der
Spoel
Remov
e
d four i
n
cludes from
legacyheaders/typ
e
def
s
.
h
commit
|
commitdiff
|
tree
2015-09-22
D
a
vid van der Spoel
R
em
o
ved legacyheaders/ty
p
e
s
/commrec_
f
w
d
.
h from t
y
pedef
.
h
commit
|
commitdiff
|
tree
2015-09-10
D
avi
d
van d
e
r Spoel
M
o
ved
c
o
ntent from mdrun
.
h
t
o sep
a
rate headers
.
commit
|
commitdiff
|
tree
2015-09-10
David va
n
d
e
r
Spoel
Re
m
oved
<
sys/type
s
.
h>
an
d
"typ
e
s/constr
.
h
"
f
rom typedefs
commit
|
commitdiff
|
tree
2015-09-09
David van der Spoel
Removed
file
i
o
/
trx
.
h from typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-08
D
avid v
a
n der Spoel
M
o
ved functions op
e
rat
i
ng on
forcerec to sep
a
r
a
te header
.
commit
|
commitdiff
|
tree
2015-08-28
D
a
vid
van der Spoel
Added ener
g
y (e
d
r) file type to Optio
n
s h
e
a
ders
.
commit
|
commitdiff
|
tree
2015-08-28
Da
v
id
va
n
der
Spoel
Added additional const
r
u
c
tor to StringStream class
.
.
.
commit
|
commitdiff
|
tree
2015-08-03
David
v
an der Spoel
M
a
de o
u
tpu
t
from dum
p
ing
n
eigh
t
borli
s
ts easier to read
.
commit
|
commitdiff
|
tree
2015-07-31
Davi
d
van
d
er S
p
o
e
l
Cha
n
ge initi
a
l
p
ara
m
e
ters fo
r
testin
g
ex
p
f
it
.
commit
|
commitdiff
|
tree
2015-07-29
David van d
e
r
S
p
o
el
Code for ch
e
cking xvg
f
i
l
es in testutils
.
commit
|
commitdiff
|
tree
2015-04-17
D
av
i
d van d
e
r Spoel
Updated e
x
ponential fittin
g
t
o
ma
k
e it r
o
bust
.
commit
|
commitdiff
|
tree
2015-04-09
Dav
i
d v
a
n der Spoel
Clarified comments for time-
d
e
pendent
elec
t
ric
fiel
d
s
.
commit
|
commitdiff
|
tree
2015-04-08
D
avid van
der Spoe
l
Fixed incorrect
output of gb_a
l
gorit
h
as sa_algorithm
.
commit
|
commitdiff
|
tree
2015-03-02
Da
v
id van der Spoel
Updated do
c
ume
n
tation for ele
c
tric fields
.
commit
|
commitdiff
|
tree
2014-12-13
D
a
vid van
d
er Spoe
l
Four new
q
uotes
from around the world
.
commit
|
commitdiff
|
tree
2014-11-28
David
v
an
der
S
poel
Fixes recently
introdu
c
ed
bug in gmx analyze
.
commit
|
commitdiff
|
tree
2014-11-24
Da
v
id
v
an der Spoel
Added warnings for ewald-geometr
y
and
surf
a
ce-epsilon
commit
|
commitdiff
|
tree
2014-10-28
David v
a
n der Spoel
Ev
e
n
more
r
e
freshing q
u
ote
s
.
commit
|
commitdiff
|
tree
2014-10-14
David
van der
S
p
oel
Reo
r
ganizing
a
nalysis
o
f
c
orrela
t
i
on
functio
n
s
.
commit
|
commitdiff
|
tree
2014-09-23
David
van der Spoel
F
i
x
e
s poten
t
ial bug in
n
e
i
g
hborsear
c
hing
.
commit
|
commitdiff
|
tree
2014-09-17
David van der Spoel
Mer
g
e
release-5-0
i
nto ma
s
ter
commit
|
commitdiff
|
tree
2014-09-10
David van der Sp
o
el
Remove
.
tpa,
.
tp
b
,
.
tpx,
.
trj
f
iles
.
Part of #1500
.
commit
|
commitdiff
|
tree
2014-08-30
D
a
v
id
v
a
n
der Spoel
Fixes iss
u
e with
v
siten and verlet bu
f
fer
s
.
commit
|
commitdiff
|
tree
2014-07-05
Da
v
id van der Spoel
Fix
e
d i
n
c
onsistency in blocka handling
.
commit
|
commitdiff
|
tree
2014-06-29
David
v
an d
e
r Spoel
Fixes #1532, SEGV in
g_current
.
commit
|
commitdiff
|
tree
2014-06-25
David van der Spoe
l
Added check for domai
n
deco
m
position
a
n
d she
l
ls
.
commit
|
commitdiff
|
tree
2014-06-24
David van der Spoe
l
A
dded check in
g
rom
p
p for shells a
n
d inputre
c
issues
.
commit
|
commitdiff
|
tree
2014-06-22
David van der Spoel
I
m
plemented fat
a
l error for
nstcalcen
e
r
gy!
=
1
with shells
.
commit
|
commitdiff
|
tree
2014-06-13
David
v
an
der Spoel
Fix memor
y
-usage error in g_chi
commit
|
commitdiff
|
tree
2014-06-11
David van der Spoel
Fixes b
u
g
where -e and -dt
flags did not
w
ork anymore
.
commit
|
commitdiff
|
tree
2014-06-07
D
a
v
id
v
an
d
er Spoel
Merge "Merge release-5-0 int
o
mast
e
r"
commit
|
commitdiff
|
tree
2014-06-07
David van der Spoel
Merge release-5
-
0 into mast
e
r
commit
|
commitdiff
|
tree
2014-06-02
David van der Spoel
Fixed wrong jou
r
nal ref
e
renc
e
in manual
commit
|
commitdiff
|
tree
2014-05-31
David van
der Spoel
Permit trjconv to read and wr
i
t
e velocities with TNG
.
.
.
commit
|
commitdiff
|
tree
2014-05-16
David van der S
p
oel
Fixes
a complicated bug in g_an
a
eig
.
commit
|
commitdiff
|
tree
2014-05-15
David van
d
er Spo
e
l
Add
e
d
cmak
e
profiling su
p
po
r
t
commit
|
commitdiff
|
tree
2014-04-02
David van der
S
poel
Removed
possibility of compiling with GSL
.
commit
|
commitdiff
|
tree
2014-03-31
David
van der S
p
oel
Fixe
d
compilation issue in fgrid
.
cpp due to int/enum
commit
|
commitdiff
|
tree
2014-03-06
Dav
i
d van der Spoel
Si
x
new
quo
t
es from cla
s
si
c
literature
.
commit
|
commitdiff
|
tree
2014-02-11
David v
a
n der Spoe
l
Fix
e
d another vmdio
i
ssue
.
commit
|
commitdiff
|
tree
2014-02-10
Dav
i
d van der Spoel
Moved conditional cmake c
o
de for vmdio
.
commit
|
commitdiff
|
tree
2014-01-28
David van der Spoe
l
Mov
e
d
rand
o
m number generator code to separa
t
e di
r
.
commit
|
commitdiff
|
tree
2014-01-18
D
a
vid va
n
d
e
r S
p
oel
T
h
is patch moves the statisti
c
s lib
r
a
r
y
t
o its own
.
.
.
commit
|
commitdiff
|
tree
2014-01-17
David v
a
n de
r
Spoel
This patch
m
oves pr
e
pr
o
cessing headers t
o
g
m
x
preprocess
commit
|
commitdiff
|
tree
2014-01-15
David van der Sp
o
e
l
This patch moves th
e
nrama
.
[ch] to the gmxa
n
a dir
.
commit
|
commitdiff
|
tree
2014-01-13
David va
n
der Spoel
Cleaned
up l
i
st of GROMACS autho
r
s
commit
|
commitdiff
|
tree
2014-01-09
Dav
i
d van der
S
poel
Fixe
d
precision in thermal expa
n
sion
c
oefficient ca
l
c
.
commit
|
commitdiff
|
tree
2013-12-23
David van d
e
r Spoel
Fixed comp
i
lation issue d
u
e to gcc4
.
8
commit
|
commitdiff
|
tree
2013-12-21
Da
v
id van der
S
poe
l
More Nobel quotes and others
commit
|
commitdiff
|
tree
2013-11-07
Davi
d
van d
e
r
Sp
o
e
l
12 new quotes
commit
|
commitdiff
|
tree
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