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Added 1 analysis tool manual.
2011-04-04
Dav
i
d va
n
der Spoe
l
A
d
d
ed 1 a
n
alys
i
s
t
o
o
l manua
l
.
commit
|
commitdiff
|
tree
2011-04-04
D
avid van der
Spo
e
l
Me
r
ge br
a
nch 'release-4-5-patches' into o
r
d
e
rparm
commit
|
commitdiff
|
tree
2011-04-04
David van der
Spoe
l
Latest fixe
s
from Bjor
n
Steen Saet
h
re
commit
|
commitdiff
|
tree
2011-03-24
David van der Spoel
Added Bjorn's code,
i
mpl
e
mente
d
r
unning av
e
rage fi
l
t
e
r
ing
.
commit
|
commitdiff
|
tree
2011-03-05
D
a
vid van der Spoel
Merge
b
ranc
h
'release
-
4-5
-
patches' of git
@
git
.
gro
m
acs
.
.
.
commit
|
commitdiff
|
tree
2011-03-05
David van d
e
r Spoe
l
Fixed SEGV in eneconv when usin
g
the -e flag
.
commit
|
commitdiff
|
tree
2011-01-30
David van der Sp
o
e
l
Fix
e
d more PBC and indexing stuff
.
commit
|
commitdiff
|
tree
2011-01-30
Dav
i
d
van der Spoel
F
ixe
d
t
yp
o
.
commit
|
commitdiff
|
tree
2011-01-30
David v
a
n
der Spoel
Merg
e
b
r
anc
h
're
l
e
a
se-4-5-pat
c
hes' in
t
o ord
e
rpar
m
commit
|
commitdiff
|
tree
2011-01-29
Davi
d
va
n
d
e
r
Sp
o
el
M
e
r
ge b
r
an
c
h 'releas
e
-4-5-p
a
t
c
h
e
s' of
git@git
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2011-01-29
D
a
vid van der Spoel
Adde
d
c
o
de in
g
_nmeig to compute the
q
uant
u
m corrections
.
.
.
commit
|
commitdiff
|
tree
2011-01-26
D
a
vid van
der Spoel
Merge branch 'relea
s
e-4-5-patches'
of gi
t
@git
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2010-12-26
D
a
vid va
n
der Spoel
Merge
b
ranch 'release
-
4-5-patches' of
g
it@git
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2010-12-25
Da
v
i
d
v
an der Spoel
A
dded warning
i
n g_dipoles
commit
|
commitdiff
|
tree
2010-12-09
D
a
v
id v
a
n
d
er Spoel
A
dded fatal
e
r
r
or for
when people use
e
nergy files
.
.
.
commit
|
commitdiff
|
tree
2010-11-26
Da
v
id
v
an
d
er Spoel
Fixed SEG
V
b
ug
in g_sham
.
commit
|
commitdiff
|
tree
2010-11-02
D
a
vid van
der Spoel
Fixed bug 608 by
t
hrowi
n
g a fatal er
r
or in gromp
p
.
commit
|
commitdiff
|
tree
2010-10-07
Davi
d
van
d
er Spoel
Fixed compil
a
tion issues w
i
t
h
C99 compatibil
i
ty
.
commit
|
commitdiff
|
tree
2010-10-07
D
a
vi
d
van der S
p
oel
Fixe
s
a
nd small add
i
tion
s
to g_wham, due to
J
oche
n
.
.
.
commit
|
commitdiff
|
tree
2010-09-25
David v
a
n der Spo
e
l
Ad
d
ed
s
oftware-relate
d
quote
commit
|
commitdiff
|
tree
2010-09-20
David va
n
de
r
Spoel
Merge bran
c
h 'release-
4
-5-patches' of git@git
.
grom
a
cs
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
D
a
vid van der
S
poel
F
ixed bug http://bugzilla
.
gromacs
.
org/show_bug
.
cgi
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
David van der S
p
oel
Fixed bu
g
46
7
real
t
in
g
to p
d
b2gmx o
u
tput of the wate
r
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
D
a
v
i
d
van der Spoe
l
Added
c
i
t
ation for sc
a
tter
i
ng
fact
o
rs
.
Used in g_r
d
f
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
D
a
vi
d
van de
r
Spoel
A
dded more
a
toms to the scattering
f
actor d
a
ta file
.
commit
|
commitdiff
|
tree
2010-07-12
David van der Spoe
l
Merge br
a
nc
h
'master' of git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-12
David van
der Spoel
A
d
ded initialization of pb
c
struct
i
n
g
e
n
born
.
c
.
commit
|
commitdiff
|
tree
2010-07-09
Da
v
i
d
van de
r
Spoel
Added initial
i
zation of
p
bc struct
u
r
e
be
f
o
re calc_gb_forces
.
.
.
commit
|
commitdiff
|
tree
2010-07-07
David
van der Spoel
Fixed mi
s
erable bug i
n
commrec
.
h wh
e
re an
i
nt array
.
.
.
commit
|
commitdiff
|
tree
2010-07-06
David
van der Spo
e
l
Fixed bug in
g
mx_sumf_comm where a double array
w
as
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
Dav
i
d
van de
r
Sp
o
el
In
c
rease
d
b
uffer size for rea
d
i
ng in a whole
f
ile at
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David v
a
n
d
er Spoe
l
A
dded
multi regression a
n
alys
i
s
to
g
_
analyze
.
See info
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David van der
Sp
o
e
l
Fixed compilation issue
i
n geminate
.
c due
to n
o
n-defined
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David va
n
der Spoel
Merge b
r
anc
h
'master' of git@git
.
g
romacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-02
Davi
d
van der Spoel
M
e
rge br
a
nch
'
mas
t
er' of git@git
.
gromac
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-04-12
Da
v
id van der Sp
o
el
M
er
g
e branch
'master
'
o
f git@
g
it
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-04-12
Dav
i
d
van
der
S
p
oel
C
hanged the output of
t
opology fi
l
es t
o
includ
e
the
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
David van de
r
Spoel
Merge branch 'mast
e
r' of git
@
git
.
gromacs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-04-06
D
av
i
d
v
an
der Spoe
l
Added statement to set rtp to NULL
.
commit
|
commitdiff
|
tree
2010-04-06
D
a
vid van
d
e
r Sp
o
el
Revert "Added argum
e
nt rtpname to t_
a
toms_set_resinfo
.
.
.
commit
|
commitdiff
|
tree
2010-03-10
Da
v
i
d
va
n
der Spoel
Merge
branc
h
'mas
t
e
r
'
o
f git@git
.
groma
c
s
.
o
r
g
:
gromacs
commit
|
commitdiff
|
tree
2010-03-10
David van
der Spoel
Ad
d
ed routi
n
e add_t_ato
m
s to incr
e
ase the l
e
ngth
of
.
.
.
commit
|
commitdiff
|
tree
2010-02-15
David van der Spoel
Updated
commit
|
commitdiff
|
tree
2010-02-09
David va
n
d
er Sp
o
el
Mer
g
e branch 'm
a
s
ter' of
g
it@git
.
gromacs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2010-02-09
David van der Spo
e
l
Added an
e
mpty li
n
e to s
h
are
/
html/Makefile
.
am to fo
o
l
.
.
.
commit
|
commitdiff
|
tree
2010-02-06
D
avid v
a
n d
e
r Spoel
Fixed htm
l
dir stuff
.
commit
|
commitdiff
|
tree
2010-02-03
Dav
i
d van
d
er Spoel
Remov
e
d
F
F
.
dat from sha
r
e/top/Make
f
ile
.
am
commit
|
commitdiff
|
tree
2010-01-31
Davi
d
v
a
n de
r
Spoel
Mer
g
e branch 'master' of gi
t
@git
.
g
r
omacs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-01-31
David van
d
er
S
poel
Adde
d
file type
.
cub
f
or Gaussian cub
e
files
.
commit
|
commitdiff
|
tree
2010-01-28
David van
der S
p
oel
Merg
e
b
r
anch 'master' of
g
i
t
@
g
it
.
gromacs
.
org:gromac
s
commit
|
commitdiff
|
tree
2010-01-28
D
a
vi
d
van der
Spo
e
l
Added -n
c
onst
r
option
t
o g_energy in
order to g
e
t
correct
.
.
.
commit
|
commitdiff
|
tree
2010-01-28
David va
n
d
e
r Spoel
Renam
e
d function i
n
call to
l
ow_gmxlibfn
commit
|
commitdiff
|
tree
2010-01-23
David van der S
p
oel
Added a q
u
ote
.
commit
|
commitdiff
|
tree
2010-01-22
D
a
vid v
a
n de
r
Spoel
Merge branch 'master
'
of git@git
.
gromac
s
.
o
r
g
:
gromacs
commit
|
commitdiff
|
tree
2010-01-22
David van
der Spoel
Added
m
issi
n
g ini
t
iation
s
tatem
e
nts in atomprop following
.
.
.
commit
|
commitdiff
|
tree
2010-01-22
D
avid van der Spoel
Merge branch 'master
'
of git@git
.
gromacs
.
org
:
gromacs
commit
|
commitdiff
|
tree
2010-01-22
D
a
vid van de
r
Spoe
l
Fixed
a
t
o
mprop such that it (a
g
ain) only rea
d
s
the
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
Dav
i
d v
a
n der Spoel
Fixed
co
m
m
e
nt
fo
r
g_ener
g
y
-h as well
.
commit
|
commitdiff
|
tree
2010-01-21
D
avid van
d
e
r Spoe
l
F
ixed erroneous i
m
pl
e
mentatio
n
of calculation of Cp
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David van der Spo
e
l
M
ade programs le
s
s
verbose about a
t
ompro
p
s and
a
b
o
u
t
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David van
d
e
r
Spoe
l
Fixed
hel
p
output
in g_energy
s
uch that
the fluctu
a
tio
n
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
Da
v
id van der
S
poel
Merge br
a
nch 'master' of git@gi
t
.
gr
o
macs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-01-21
D
a
vid van d
e
r Spo
e
l
Adde
d
p
r
o
per f
l
u
c
tuati
o
n output
t
o
g
_energy
.
Now we
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
Davi
d
v
an der S
p
o
e
l
Merge branch 'master
'
of g
i
t@git
.
groma
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-19
David van der Spoel
Merge branch 'master' of git@git
.
g
r
omacs
.
o
r
g
:
g
romacs
commit
|
commitdiff
|
tree
2009-12-21
Da
v
id van der Spoel
Me
r
ge branch 'mas
t
er' of git@git
.
gromacs
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2009-12-14
David van d
e
r Spoel
Merge b
r
a
nch 'maste
r
'
o
f git
@
git
.
groma
c
s
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2009-12-01
Davi
d
van der Spoe
l
Merge bran
c
h 'm
a
ster' of g
i
t@git
.
gromacs
.
org:
g
romac
s
commit
|
commitdiff
|
tree
2009-12-01
David v
a
n der Spoel
Merg
e
branch 'master' of git@
g
it
.
gromacs
.
o
rg:gro
m
a
c
s
commit
|
commitdiff
|
tree
2009-11-30
David van der
Spoel
Merge bra
n
c
h
'maste
r
' of git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-11-15
David van der
S
poel
M
er
g
e
b
ranc
h
'
mas
t
er' o
f
git@
g
i
t
.
g
r
omac
s
.
org:gromacs
commit
|
commitdiff
|
tree
2009-11-10
Da
v
id va
n
d
er Spoel
Merge b
r
anc
h
'master' of git@g
i
t
.
gromac
s
.
org:gromac
s
commit
|
commitdiff
|
tree
2009-10-25
David van der Spoel
Merge branch 'master'
o
f git@git
.
gromacs
.
o
r
g
:
gromacs
commit
|
commitdiff
|
tree
2009-10-16
David van d
e
r Spoel
Merge bran
c
h 'master' of git@g
i
t
.
groma
c
s
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2009-09-17
Davi
d
van
der
Sp
o
el
Merge branch 'master'
o
f
git@git
.
gr
o
macs
.
o
rg:gr
o
m
acs
commit
|
commitdiff
|
tree
2009-09-14
Dav
i
d van der
S
p
oel
M
erge bran
c
h 'master' of
g
it@gi
t
.
gr
o
mac
s
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2009-09-02
David van d
e
r Spoel
Merge
branch 'm
a
ster'
o
f
git@git
.
g
r
o
m
acs
.
o
r
g
:gromacs
commit
|
commitdiff
|
tree
2009-09-02
Dav
i
d van der Spoel
Me
r
g
e
branch
'master
'
o
f
git@git
.
grom
a
cs
.
org:groma
c
s
commit
|
commitdiff
|
tree
2009-08-31
Davi
d
van der Spoel
M
e
rge branch
'
master
'
o
f git@git
.
gromacs
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2009-08-27
Dav
i
d van der Spo
e
l
Merge branch
'
master' o
f
git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-08-27
David van der
Spoe
l
Adde
d
fatal error
commit
|
commitdiff
|
tree
2009-08-27
David van der Spo
e
l
Made output spac
i
er
commit
|
commitdiff
|
tree
2009-08-11
David va
n
der
Spoel
Merge bra
n
c
h 'master'
of git@git
.
gromacs
.
org:
g
roma
c
s
commit
|
commitdiff
|
tree
2009-08-11
David v
a
n der
S
p
oel
Fixed a couple of
things rela
t
ed to n
e
w
residue numbering
.
commit
|
commitdiff
|
tree
2009-08-04
Da
v
id va
n
der Spoel
Fixed i j bbug
.
commit
|
commitdiff
|
tree
2009-08-04
D
avi
d
v
a
n de
r
Spoel
Added ex
t
ra
ou
t
put
commit
|
commitdiff
|
tree
2009-08-04
David v
a
n der S
p
oel
Merge branch 'master' of
g
it@git
.
grom
a
cs
.
org:gr
o
m
acs
commit
|
commitdiff
|
tree
2009-08-04
D
a
vid van der
S
poel
Fixed bugs
commit
|
commitdiff
|
tree
2009-07-31
D
avid van der Spoel
A
d
ded commen
t
s and citation
commit
|
commitdiff
|
tree
2009-07-31
David van der
S
poel
Re-added e
h
ole: now
i
n working
sha
p
e
commit
|
commitdiff
|
tree