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Let gmx nmeig print thermochemistry.
2018-06-12
David van der Spoel
L
e
t g
m
x nmeig
p
ri
n
t therm
o
che
m
i
s
try
.
commit
|
commitdiff
|
tree
2018-03-21
D
avid van der
Spoe
l
Renamed
entro
p
y
.
*
to the
r
mochem
i
st
r
y
.
*
commit
|
commitdiff
|
tree
2018-03-16
David van der Spoel
S
p
lit off
e
ntropy calculat
i
on to separate
file
.
commit
|
commitdiff
|
tree
2017-12-28
David va
n
d
er Spo
e
l
F
i
xes an
d
u
pdate
s
f
o
r x
p
lor2
g
m
l
.
pl and ato
m
_
n
om
.
tbl
commit
|
commitdiff
|
tree
2017-11-06
David va
n
der Spoel
Fixed check
f
or
w
ater
in gen_v
s
i
te
.
c
p
p
commit
|
commitdiff
|
tree
2017-11-02
D
avid
van
der Spoe
l
Ne
w
mdp input
f
o
r e
l
e
ctric field
s
.
commit
|
commitdiff
|
tree
2017-10-30
D
a
v
i
d van de
r
Spoel
Fixed
m
dp out
p
ut fro
m
e
l
ectric fi
e
ld
code
.
commit
|
commitdiff
|
tree
2017-10-30
David
va
n
der Spoel
Added
o
pti
o
n
-water
t
ip
s
3
p
to pdb
2
gmx
.
commit
|
commitdiff
|
tree
2017-10-23
D
a
vi
d
van der Sp
o
el
Split off the
NMR r
e
lat
e
d analyses from gmx energy
.
commit
|
commitdiff
|
tree
2017-10-17
David
v
a
n der Spoel
Fixed
missing entries in nr
n
b arr
a
ys
.
commit
|
commitdiff
|
tree
2017-08-15
David
v
a
n
der Spoel
Wo
r
ked around
m
issin
g
OpenMP impl
e
mentation in or
i
res
.
commit
|
commitdiff
|
tree
2017-08-03
David
van der Spoel
Fixed bug
i
n
gmx disres
i
ndexi
n
g arr
a
ys
.
commit
|
commitdiff
|
tree
2017-08-02
D
a
v
id van de
r
Spoel
Worke
d
around missing OpenMP imp
l
ementat
i
on in orires
.
commit
|
commitdiff
|
tree
2017-07-28
D
a
vid van der Spoel
Ad
d
ed
u
n
i
t-t
e
st
for orientation
restraints ou
t
put
.
commit
|
commitdiff
|
tree
2017-07-19
Davi
d
van de
r
Sp
o
e
l
Removed unnec
e
ssary sta
t
i
c d
e
c
lara
t
ions for command
.
.
.
commit
|
commitdiff
|
tree
2017-07-19
David van der Spoe
l
Fixed test-or
d
e
r
d
ependency in gmx
p
r
e
p
r
ocess tests
.
commit
|
commitdiff
|
tree
2017-07-19
David van der Spoe
l
F
i
x non
-
reproducability of c
l
ustsize t
e
s
t
s
.
commit
|
commitdiff
|
tree
2017-05-01
D
a
vi
d
van der
Spoel
Xpm test for gmx c
l
ustsize
commit
|
commitdiff
|
tree
2017-03-12
Dav
i
d
v
an der
S
poel
Add
e
d t
e
s
t
s for gmx
clustsize
.
commit
|
commitdiff
|
tree
2017-03-04
David van der S
p
oel
Removes rogue printi
n
g to
xvg file i
n
gmx mi
n
dist
commit
|
commitdiff
|
tree
2017-02-27
D
a
vid van
der S
p
o
e
l
Fixes bug
in gmx solvate with -
s
he
l
l
that yield
e
d
0
.
.
.
commit
|
commitdiff
|
tree
2017-02-03
David van der Spoel
Fixes SEGV in gmx order
.
commit
|
commitdiff
|
tree
2017-02-02
David van der Spoel
Only print all
d
angli
n
g a
t
oms with grompp -v
commit
|
commitdiff
|
tree
2017-01-23
David van
d
er Spoel
Added refe
r
ence for dihedral function in OPLS
.
commit
|
commitdiff
|
tree
2016-12-07
David van der Spoel
C
o
uple of new qu
o
tes
commit
|
commitdiff
|
tree
2016-11-18
David van der
Spoe
l
Added first
t
est
s
o
f
bonded force f
u
nctions
.
commit
|
commitdiff
|
tree
2016-10-14
Dav
i
d
v
a
n
de
r
Sp
o
el
Fixes
some
memory leaks a
s
sociated with testing
ap
p
lied
.
.
.
commit
|
commitdiff
|
tree
2016-10-07
David
v
an der Spoel
M
odul
a
rize
electric field hand
l
ing
commit
|
commitdiff
|
tree
2016-09-27
David van der
Spoel
F
i
xed scri
p
t xplor2gmx
.
pl
t
o wor
k
with
GMXDATA
commit
|
commitdiff
|
tree
2016-09-26
David van d
e
r Sp
o
e
l
Fix
e
s issue with Release
build in correlation fun
c
ti
o
ns
.
commit
|
commitdiff
|
tree
2016-09-20
Da
v
id van de
r
Sp
o
el
Mad
e
correlat
i
o
n
func
t
ion routine u
s
e std::vector
commit
|
commitdiff
|
tree
2016-09-05
David van der Spoel
Merge "
M
er
g
e
b
ranch release-2016"
commit
|
commitdiff
|
tree
2016-08-24
David
va
n
der
Spo
e
l
Added documentation f
o
r shell pote
n
tials
.
commit
|
commitdiff
|
tree
2016-08-03
David van
de
r
S
p
oel
Three
new
quote
s
.
commit
|
commitdiff
|
tree
2016-07-31
David v
a
n der Sp
o
el
Merge "Merge branch release-5-1 into release-2016"
.
.
.
commit
|
commitdiff
|
tree
2016-07-29
David van der Spoe
l
Fix
e
s incorrec
t
charges i
n
OPLS/AA
-
L for H
I
SD
a
n
d
HISE
commit
|
commitdiff
|
tree
2016-07-08
Da
v
id van der Spo
e
l
Merge "Merge branch
release-5-1 int
o
re
l
ease-2016"
.
.
.
commit
|
commitdiff
|
tree
2016-07-08
David van der Spoel
Introduce fatal e
r
ror for
t
o
o
few frames in gmx dos
.
commit
|
commitdiff
|
tree
2016-06-27
David van der Spoel
Made gmx d
o
s work again
.
commit
|
commitdiff
|
tree
2016-06-22
D
a
vid van der Spoel
Rem
o
ved spurious r
_
i
j in fo
r
ce
f
or
M
orse potential
.
.
.
commit
|
commitdiff
|
tree
2016-05-08
Da
v
id van de
r
S
poe
l
M
o
dify
l
mfit library to avoid
clas
h
es with oth
e
r
versions
.
commit
|
commitdiff
|
tree
2016-03-23
D
avid van
der Spoel
Removed sr
e
new that
w
as
m
aking array smaller incorrectly
.
commit
|
commitdiff
|
tree
2016-03-18
David van der Spoel
Fi
x
ed div
i
sion
by zero in
polarize
.
commit
|
commitdiff
|
tree
2016-01-20
D
a
vi
d
van
der Spoel
Couple of new q
u
otes
commit
|
commitdiff
|
tree
2016-01-07
David
van der S
p
oel
M
ade normal mode
s
work
with she
l
ls
a
nd vsites
commit
|
commitdiff
|
tree
2015-11-24
David v
a
n der Spoel
Fixes newly
intro
d
u
c
e
d
bug i
n
m
a
k
e
_ndx
.
commit
|
commitdiff
|
tree
2015-11-23
Dav
i
d van der Spo
e
l
Moved domdec str
u
ctures out of commrec
.
h
.
commit
|
commitdiff
|
tree
2015-11-22
David van der
S
poel
Cleanu
p
s i
n
leg
a
cyhead
e
r
/ty
p
es/
c
ommr
e
c
.
h
commit
|
commitdiff
|
tree
2015-11-21
David van d
e
r
S
po
e
l
Me
r
ged legacyhe
a
de
r
s
/
types/qmmmrec
.
h into mdlib/qmmm
.
h
commit
|
commitdiff
|
tree
2015-11-21
D
a
v
id va
n
d
e
r Sp
o
e
l
Merged g
e
nborn
.
h
from legacyhea
d
ers/types into mdlib
.
.
.
commit
|
commitdiff
|
tree
2015-11-20
Da
v
id van der Spoel
Mov
e
d legac
y
head
e
rs/types/group
.
h to mdt
y
pes
.
commit
|
commitdiff
|
tree
2015-11-20
D
a
vid van der Sp
o
el
Merged le
g
ac
y
h
eaders/types
/
ns
.
h and nb
l
ist
.
h
to m
d
types
.
.
.
commit
|
commitdiff
|
tree
2015-11-20
D
a
vid van
de
r
Spoel
Com
b
ine
e
n
ums
.
h and n
a
mes*
.
commit
|
commitdiff
|
tree
2015-11-20
David va
n
d
er Spoel
Merge
d
legacyheaders/
n
rnb
.
h and typ
e
s/nr
n
b
.
h
to gm
x
lib
.
commit
|
commitdiff
|
tree
2015-11-20
David van der
S
poel
M
o
ved mdato
m
.
h fr
o
m legac
y
header/ty
p
es
t
o m
d
type
s
.
commit
|
commitdiff
|
tree
2015-11-20
Da
v
id van der Sp
o
el
Moved legacyheaders/types/energy
.
h to
m
dtypes
.
commit
|
commitdiff
|
tree
2015-11-15
D
a
vid van de
r
Spoel
M
erg
e
d legac
y
headers/t
y
p
es/inputre
c
.
h in
t
o m
d
ty
p
es
.
.
.
commit
|
commitdiff
|
tree
2015-11-15
David van der
Spoe
l
Merge
d
l
e
gacyheade
r
s/types/state
.
h
into mdtypes
/
st
a
te
.
h
commit
|
commitdiff
|
tree
2015-11-13
Da
v
i
d van der Spoel
Replaced
a
t
om_id by int
.
commit
|
commitdiff
|
tree
2015-11-13
David van der
Spoe
l
Moved genborn
.
h to
mdlib
commit
|
commitdiff
|
tree
2015-11-12
D
avi
d
van der Spoel
Moved txt
d
ump
.
* to fil
e
i
o
.
commit
|
commitdiff
|
tree
2015-11-12
D
avid van der Spoel
Mov
e
d
copyrite
.
*
t
o
fileio from
g
mxlib and legacyheader
s
.
commit
|
commitdiff
|
tree
2015-11-11
David van der Spoel
Mov
e
d inputrec
.
* from gmxlib and legacyhead
e
r
s
to mdtypes
.
commit
|
commitdiff
|
tree
2015-11-10
David
v
an der
Spo
e
l
Removed legacyheaders/type
d
efs
.
h
commit
|
commitdiff
|
tree
2015-11-03
Dav
i
d
van der Spoel
Mo
v
ed
d
f
_history utility routines from t
y
pedefs to
.
.
.
commit
|
commitdiff
|
tree
2015-11-01
David
v
a
n
der Spoel
Replaced NOTS
E
T
f
rom typedefs
.
h by
l
oc
a
l solutions
.
commit
|
commitdiff
|
tree
2015-10-23
David van
d
er Spoel
R
e
m
o
v
ed energyhistory cod
e
from t
y
pe
d
efs
t
o a separate
.
.
.
commit
|
commitdiff
|
tree
2015-10-18
David van der Spoel
Moved p
b
c/cut-off r
e
l
ated utilities from typedefs to
.
.
.
commit
|
commitdiff
|
tree
2015-10-15
David
van
der Spoel
F
r
eed memor
y
i
n lega
c
y s
t
atisti
c
s
rou
t
i
n
es
.
commit
|
commitdiff
|
tree
2015-10-03
D
avid v
a
n der Spoel
R
emoved simple
.
h
commit
|
commitdiff
|
tree
2015-10-02
David
v
an der Spoel
Removed simple
.
h from nb_kernel_sse4
_
1
_XX
commit
|
commitdiff
|
tree
2015-10-02
David van
d
e
r
Spoel
R
e
m
o
v
ed sim
p
le
.
h
fro
m
nb_ke
r
n
el_sse2_XX
commit
|
commitdiff
|
tree
2015-10-02
David van der S
p
o
e
l
R
e
m
ov
e
d s
i
m
ple
.
h from nb_kernel_c and
n
b_kern
e
l_spar
c
6
4
_hp
c
.
.
.
commit
|
commitdiff
|
tree
2015-10-02
D
a
vid
van der Spoel
Remov
e
d
includ
e
s
i
mple
.
h from nb_kernel
_
avx_128_f
m
a_XX
commit
|
commitdiff
|
tree
2015-10-02
David van der
Spoe
l
Rem
o
ved
s
imple
.
h from nb_kern
e
l_avx
_
256_XX
commit
|
commitdiff
|
tree
2015-10-02
Dav
i
d
v
an der Spoel
Removed o
u
t
put_env_t, now usi
n
g gmx_out
p
ut_env_t *
.
.
.
commit
|
commitdiff
|
tree
2015-10-01
Davi
d
van der
Sp
o
el
Removed
types/nr
n
b
.
h from typedefs
.
h
.
commit
|
commitdiff
|
tree
2015-09-30
Davi
d
van
d
er Spoel
Removed
types/
n
blist
.
h
and types
/
nsgrid
.
h from
t
y
p
e
de
f
s
.
h
commit
|
commitdiff
|
tree
2015-09-30
Davi
d
van der Spoel
Removed types/
m
datom
.
h fr
o
m typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-29
D
a
vid
v
a
n
d
er Spo
e
l
R
e
moved
t
ypes/inputrec
.
h from typedefs
.
h and relet
e
d
.
.
.
commit
|
commitdiff
|
tree
2015-09-29
David
van
der Spo
e
l
Fix
e
s bug
i
n
t
h
e computation
o
f Coefficient of Ther
m
a
l
.
.
.
commit
|
commitdiff
|
tree
2015-09-27
D
avid va
n
der
S
po
e
l
R
em
o
ved types/force
r
ec
.
h fro
m
t
y
p
ede
f
s
.
h
commit
|
commitdiff
|
tree
2015-09-25
David van d
e
r Spoel
Removed in
c
lud
e
of types/ifunc
.
h from
t
ype
d
efs
.
h
commit
|
commitdiff
|
tree
2015-09-22
David v
a
n der Spoel
Removed four includ
e
s from leg
a
cy
h
ea
d
er
s
/typ
e
defs
.
h
commit
|
commitdiff
|
tree
2015-09-22
David van
der
S
poel
Removed leg
a
cyhea
d
ers/types/commrec_fwd
.
h from t
y
pedef
.
h
commit
|
commitdiff
|
tree
2015-09-10
D
avid
van der
S
p
oel
Moved
c
o
ntent fr
o
m mdrun
.
h
to separate headers
.
commit
|
commitdiff
|
tree
2015-09-10
David
van
der Spoel
Rem
o
ved
<
sys/types
.
h> and "ty
p
e
s
/c
o
nstr
.
h" from typedefs
commit
|
commitdiff
|
tree
2015-09-09
David van
der
Sp
o
el
Removed fileio/tr
x
.
h from typ
e
d
e
fs
.
h
commit
|
commitdiff
|
tree
2015-09-08
D
avid v
a
n der
S
poel
Moved
f
u
nctions operating on forcerec to s
e
parat
e
he
a
der
.
commit
|
commitdiff
|
tree
2015-08-28
David van
der Spoel
Added
e
nergy (edr
)
file type to Opti
o
n
s h
e
aders
.
commit
|
commitdiff
|
tree
2015-08-28
David van d
e
r Spoel
Adde
d
a
d
ditional cons
t
ructor t
o
St
r
i
n
g
Stream class
.
.
.
commit
|
commitdiff
|
tree
2015-08-03
Da
v
id
v
an der Sp
o
el
Made output
f
r
om dumping neightborlists easier
t
o read
.
commit
|
commitdiff
|
tree
2015-07-31
David van
d
er Sp
o
el
C
hange initial parame
t
er
s
f
or
t
esting
expf
i
t
.
commit
|
commitdiff
|
tree
2015-07-29
D
a
vid van
der Spoel
Code
f
or
checking xvg fil
e
s in testuti
l
s
.
commit
|
commitdiff
|
tree
2015-04-17
David
v
an der Spoel
U
pda
t
ed exponential
f
itti
n
g to make
i
t robust
.
commit
|
commitdiff
|
tree
2015-04-09
Dav
i
d va
n
der
Spoel
Clarifie
d
comments for tim
e
-dependent e
l
ec
t
ric
field
s
.
commit
|
commitdiff
|
tree
2015-04-08
David
v
a
n
d
e
r Spoel
Fixe
d
in
c
orrect ou
t
p
u
t of gb_algorith as sa
_
algorithm
.
commit
|
commitdiff
|
tree
2015-03-02
David va
n
der Spoel
U
p
dated document
a
tio
n
f
o
r
e
lectric fi
e
lds
.
commit
|
commitdiff
|
tree
2014-12-13
Dav
i
d v
a
n der Spoel
Four n
e
w
quotes from
a
round
the world
.
commit
|
commitdiff
|
tree
2014-11-28
D
a
vid v
a
n
d
er Spoel
Fixes rece
n
tly introduced
bu
g
in gmx
analyze
.
commit
|
commitdiff
|
tree
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