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Fixed bug in b-factors output by g_confrms. They were exactly 100 times too small.
2010-06-30
Da
v
id van der
S
poel
Fixed
b
ug
in
b-fact
o
r
s ou
t
put by g_confrms
.
They were
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David
v
an der S
p
oel
A
d
ded missin
g
ar
g
ument step to trotter_up
d
ate
.
How
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David van der
Spoel
M
erge branch 'master' of git
.
g
r
omacs
.
or
g
:gromac
s
commit
|
commitdiff
|
tree
2010-06-27
David van d
e
r Spoel
U
pdated CM
a
keLists
.
t
xt in ngmx d
i
rectory to exclud
e
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
Dav
i
d
v
an der Spoel
Fixed many issues
regarding
t
o
c
ompilati
o
n with C+
.
.
.
commit
|
commitdiff
|
tree
2010-06-18
D
a
vid van der
S
poel
Fixed Makefi
l
e
.
a
m
leading to
warnings
.
commit
|
commitdiff
|
tree
2010-06-14
David van der Spoel
Fix
e
d make_edi
.
c
commit
|
commitdiff
|
tree
2010-06-14
David van der Spoel
Mer
g
e branch 'master' of git
.
gromacs
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2010-06-14
D
a
v
id
v
an der S
p
o
e
l
Added more fixes in comment
t
ext
s
,
ge
n
erousl
y
p
r
ovided
.
.
.
commit
|
commitdiff
|
tree
2010-06-12
David va
n
der Spoe
l
Fix
e
d
a
lot of spe
l
l
ing errors i
n
co
m
ments and d
o
cumentati
o
n
.
.
.
commit
|
commitdiff
|
tree
2010-06-11
David van der
S
poel
Merge b
r
anch 'master' of git
.
gromacs
.
org:groma
c
s
commit
|
commitdiff
|
tree
2010-06-11
David van der
S
poel
Fixed forc
e
fiel
d
fil
e
s for ATP in order t
o
cl
e
a
r
bug
commit
|
commitdiff
|
tree
2010-06-10
D
avid
v
an der Spoel
M
e
rge
br
a
nch 'mas
t
er' of git
.
g
romacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-10
David
v
a
n der S
p
oel
Mad
e
lege
n
d
more or
l
ess
work in g_c
h
i
.
Don
'
t know
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
D
a
vi
d
v
an der Sp
o
el
Fixed SEGV
i
n
g_chi as described
in
bug 430
.
commit
|
commitdiff
|
tree
2010-06-10
D
a
vid van d
e
r Spoel
Added
o
ption -nopb
c
to g_rms
d
ist in order t
o
fix
commit
|
commitdiff
|
tree
2010-06-10
David van der
S
po
e
l
Pedantic change i
n
the check w
h
ether a filename is
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David
v
a
n
der
Spoel
Renamed
s
ome
programs to follow the g_ doct
r
ine: luck
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
D
a
vid
van der Spoel
Cleaned up and r
e
named
f
i
l
e
s
in ngm
x
d
i
rectory
to bette
r
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David va
n
der Spoel
Renamed som
e
files in a roundabout
w
a
y to
adhere to
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van
der Spoel
Removed averag
e
.
c, th
a
t f
u
nctionality is now in
g
_a
n
a
l
y
ze
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
Fixed
strange typo in gm
x
_dih
.
c
commit
|
commitdiff
|
tree
2010-06-06
David van
d
er Spoel
Moved warning mes
s
age in add
_
atomtype to
b
e printed
.
.
.
commit
|
commitdiff
|
tree
2010-06-03
David
van der Spoel
Ma
d
e
x2top (very) s
l
ightly f
u
nctional again
.
Still
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spo
e
l
Changed error
messa
g
e for settle problems, such tha
t
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoel
Adde
d
explicit angle in ACE
decl
a
ration in
g
r
o
macs
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David
v
a
n
der Spoel
F
i
xed type in gmx_morph
.
c:
e
fTRO
-
>
efTRX whic
h
l
ead
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoe
l
Fixed
b
ug 3
9
6
.
In
fact
i
t
was already fixed partly
.
commit
|
commitdiff
|
tree
2010-06-02
D
a
v
i
d van de
r
Spoel
F
ixed bug
4
01 by implementing the pr
o
posed patch that
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van de
r
S
poel
F
ixed bug 3
8
1 by adding
t
he nu
m
ber of t
h
e first atom
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
Da
v
i
d
van der Sp
o
e
l
F
ixed bug 349
.
The file made
w
ith t
h
e -vis o
p
ti
o
n
h
a
s
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
D
a
vid
v
an der Spoel
Merge branc
h
'mas
t
er'
o
f
git
.
g
r
omacs
.
or
g
:
g
romacs
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoel
Removed option
C
A
N
_DT from g_
m
sd, si
n
c
e it ca
n
not handle
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
Da
v
id van der Spoel
Increas
e
d buffer siz
e
fo
r
reading in
a
whole file at
.
.
.
commit
|
commitdiff
|
tree
2010-05-25
David
van
d
er Spoel
Merge branch '
m
a
ster' of
g
i
t
.
gromacs
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2010-05-25
David van der
S
poel
Added one more!
commit
|
commitdiff
|
tree
2010-05-24
Davi
d
v
a
n der Spoel
Remov
e
d C++ sty
l
e comments in mdrun
.
commit
|
commitdiff
|
tree
2010-05-21
D
avid van der Sp
o
el
F
ixed co
m
pilation warnin
g
s an
d
removed spurious
C
+
.
.
.
commit
|
commitdiff
|
tree
2010-05-21
D
avid
van der Spoel
Added 1
commit
|
commitdiff
|
tree
2010-05-20
David van
d
er
Spoel
Made g_anal
y
ze
c
ompile again, but
ot link yet
.
commit
|
commitdiff
|
tree
2010-05-19
Da
v
i
d van der Spoel
Merge bran
c
h '
m
a
s
t
er' of git
.
gromacs
.
or
g
:gr
o
macs
commit
|
commitdiff
|
tree
2010-05-19
David van der
S
po
e
l
Added
c
heck
i
n
read_p
d
b for existence of t_
r
e
s
info
.
.
.
commit
|
commitdiff
|
tree
2010-05-18
Dav
i
d van der
Spoel
Added a
c
oo
l
quote, and
remo
v
ed two c
o
mma's in openmp
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David v
a
n der S
p
oel
Merge branch 'master
'
of
g
it
.
gromac
s
.
o
r
g
:gr
o
m
a
cs
commit
|
commitdiff
|
tree
2010-05-16
D
a
vid van der Spoel
F
ixe
d
scattering functi
o
n code
i
n g_rdf
.
A new fi
l
e
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David
va
n
der S
p
oel
Added
multi regre
s
sion anal
y
sis
t
o
g_analyze
.
See info
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David van d
e
r
Spoe
l
Fixe
d
com
p
ilat
i
on issue i
n
geminate
.
c due to non-de
f
i
ned
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David van der Spoel
Merge branch 'm
a
ster' of
git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-12
Dav
i
d v
a
n der Spoel
Merge
b
ranch
'
master' of git
.
gro
m
a
cs
.
org
:
gromacs
commit
|
commitdiff
|
tree
2010-05-12
Dav
i
d van der Spoel
Delt
e
d two
m
ore s
u
p
e
rfluous files
commit
|
commitdiff
|
tree
2010-05-11
D
avid van
der S
p
oel
Cleane
d
up in top dir
e
c
to
r
y
.
Moved a few old i
t
p files
.
.
.
commit
|
commitdiff
|
tree
2010-05-11
David van der Spoel
Moved pho
s
phate fi
l
es i
n
to gmx
.
ff directo
r
y
.
commit
|
commitdiff
|
tree
2010-05-11
David van
der
S
poel
Mo
v
ed pro
p
anol
i
tp file t
o
p oplsaa
.
ff
,
r
emoved two
.
.
.
commit
|
commitdiff
|
tree
2010-05-02
David van
d
e
r
Spoel
Merge bran
c
h 'master' of git@git
.
gromacs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2010-04-30
D
avid v
a
n der Spoel
A
d
d
e
d one
commit
|
commitdiff
|
tree
2010-04-26
D
a
vid van
der Spo
e
l
Made
h
i
st
o
gramming slightly more flexible
.
Used in
.
.
.
commit
|
commitdiff
|
tree
2010-04-12
D
a
v
i
d van der Spoel
M
erge branch
'm
a
ster' of
g
it@gi
t
.
gromacs
.
org:groma
c
s
commit
|
commitdiff
|
tree
2010-04-12
David
v
a
n der Spoel
Changed
the output of
t
opology files
t
o
i
nclude the
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
David
van der Spoel
Merge branch
'master' of git
@
gi
t
.
g
roma
c
s
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-04-06
David van d
e
r S
p
oel
Added state
m
ent to set rtp t
o
N
ULL
.
commit
|
commitdiff
|
tree
2010-04-06
D
a
v
i
d van d
e
r Spoel
Revert "Added a
r
gument
rtp
n
ame
t
o t
_
atoms_se
t
_resinfo
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
David
van de
r
Spoel
Ad
d
ed argumen
t
r
t
pname to t_a
t
o
m
s_set_resinfo
t
o avoid
.
.
.
commit
|
commitdiff
|
tree
2010-04-04
David van der S
p
oel
Added one
.
commit
|
commitdiff
|
tree
2010-04-04
David van der Spoel
Merge
branch 'master' of git
.
groma
c
s
.
o
rg:groma
c
s
commit
|
commitdiff
|
tree
2010-03-31
Da
v
id van der Sp
o
el
A
d
de
d
o
ne
commit
|
commitdiff
|
tree
2010-03-12
David van der S
p
oel
Merge branch 'master' of git
.
groma
c
s
.
org:gr
o
mac
s
commit
|
commitdiff
|
tree
2010-03-12
David van
der Spoel
Added flush after writing
to debug file
commit
|
commitdiff
|
tree
2010-03-11
David
v
an der Spoel
Aded f
u
ncti
o
n
c
opy_t_a
t
om
s
, updated funct
i
on add_t_atoms
.
.
.
commit
|
commitdiff
|
tree
2010-03-10
D
avid
van der Spoel
Merge branch 'ma
s
ter'
of
g
it@g
i
t
.
grom
a
cs
.
o
rg:gromac
s
commit
|
commitdiff
|
tree
2010-03-10
Dav
i
d
van d
e
r Spoel
A
dded
routine add_t_atom
s
to in
c
rease the l
e
ngt
h
of
.
.
.
commit
|
commitdiff
|
tree
2010-02-15
David van der
S
p
oel
Upda
t
e
d
commit
|
commitdiff
|
tree
2010-02-14
David van
d
er Spoel
Added f
u
nction to incre
a
se
t
he
a
rray sizes in a t_a
t
o
ms
.
.
.
commit
|
commitdiff
|
tree
2010-02-13
D
avid van der Sp
o
el
Rep
l
ace
d
som
e
strcpy by strncpy to
a
void overflow
s
.
commit
|
commitdiff
|
tree
2010-02-09
David v
a
n der Spoel
Me
r
ge branch
'master
'
of git@git
.
grom
a
cs
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2010-02-09
D
avid v
a
n
d
er Spoel
Added an
e
m
pty line to share/
h
tml/Makefile
.
a
m to fool
.
.
.
commit
|
commitdiff
|
tree
2010-02-06
D
a
vid van der Sp
o
el
Fixe
d
html
d
ir stuff
.
commit
|
commitdiff
|
tree
2010-02-06
D
avid van der
S
poe
l
Replaced
t
wo st
r
c
p
y by
s
trn
c
p
y
in
p
dbio
.
c
to
prevent
.
.
.
commit
|
commitdiff
|
tree
2010-02-05
Da
v
i
d van der Spoel
C
o
nfi
g
u
r
e
now uses the -
-
htmldir option
.
commit
|
commitdiff
|
tree
2010-02-05
Dav
i
d van der Sp
o
el
Confi
g
ure now uses the --htmldir option
.
commit
|
commitdiff
|
tree
2010-02-05
David v
a
n der Spoel
Me
r
ge bra
n
ch
'
m
a
ster
'
of git
.
g
r
omacs
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2010-02-03
David van der Spoel
Removed F
F
.
dat fr
o
m share
/
top/Mak
e
file
.
am
commit
|
commitdiff
|
tree
2010-02-01
David van de
r
Spoe
l
M
e
rge b
r
an
c
h 'master' of git
.
groma
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-31
David
v
a
n
der Spo
e
l
Merge branch 'master' of git@git
.
gromac
s
.
org
:
gromac
s
commit
|
commitdiff
|
tree
2010-01-31
Da
v
id van
der Spoe
l
Added file type
.
cub for Gaussian
c
ub
e
files
.
commit
|
commitdiff
|
tree
2010-01-28
David
v
a
n
der Spoel
Merge
b
ranch 'ma
s
ter' of git@git
.
gro
m
acs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-28
David van der Spoel
A
d
de
d
-
n
c
on
s
tr opti
o
n to g_energy in order to
g
e
t
correct
.
.
.
commit
|
commitdiff
|
tree
2010-01-28
D
a
v
i
d
v
an d
e
r Spo
e
l
R
e
n
a
m
ed function
i
n ca
l
l
to low_gmxlibfn
commit
|
commitdiff
|
tree
2010-01-28
David
v
an der Spoel
Added 1
.
commit
|
commitdiff
|
tree
2010-01-27
D
a
vid
v
an der Spoel
N
ow I've added a
l
l the Makefile
.
am for the for
c
e fields
.
commit
|
commitdiff
|
tree
2010-01-27
Dav
i
d van der Spoel
F
ixed Makefile
.
am in share/top
.
Will add the Makefile
.
.
.
commit
|
commitdiff
|
tree
2010-01-26
David van der Spoe
l
Merge b
r
anch 'master' of git
.
gro
m
acs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-26
Dav
i
d van der S
p
oel
c
l
arifi
e
d comment about
water opti
m
ization
commit
|
commitdiff
|
tree
2010-01-23
David
v
an der Spoel
A
d
ded
a
quot
e
.
commit
|
commitdiff
|
tree
2010-01-22
David van der
Spoel
Merge b
r
a
n
ch 'master' of git@git
.
g
r
omacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-22
David v
a
n
der Spoel
Adde
d
missing initiation
statements
i
n ato
m
p
r
o
p f
o
llowing
.
.
.
commit
|
commitdiff
|
tree
2010-01-22
Da
v
id van der Sp
o
el
M
erge branch
'mast
e
r
'
of git@gi
t
.
g
romacs
.
org
:
gromacs
commit
|
commitdiff
|
tree
2010-01-22
David
van der Spoel
Fixed
a
tompr
o
p
s
uch
t
h
a
t it (
a
gain) only reads
t
he
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
Davi
d
v
a
n de
r
Spoel
Fixed com
m
ent for g_energy -h as well
.
commit
|
commitdiff
|
tree
2010-01-21
David va
n
der S
p
oel
Fixed erroneou
s
imple
m
entation of calculation of Cp
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2010-01-21
David
v
an d
e
r
Spoel
Made programs less
verbose about atom
p
rops and about
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