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Fixed header for gmx_conect_init
2010-06-02
David
van der Spoel
Chang
e
d error m
e
ssage fo
r
settle prob
l
ems, such
that
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
D
avid
v
a
n
der Spoel
Added explicit angle
i
n ACE decl
a
ration i
n
gr
o
m
a
cs
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David
van der Spoel
F
i
xed type in gmx_morph
.
c
: efTRO -> efTRX whi
c
h lead
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
Davi
d
van d
e
r
Spoel
F
i
xed bug 396
.
In
f
act it was alre
a
dy fi
x
ed part
l
y
.
commit
|
commitdiff
|
tree
2010-06-02
David
v
a
n der Spoel
Fixed bug 401 b
y
impl
e
m
e
nting the proposed patch th
a
t
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
Davi
d
v
a
n der Spoel
Fixed bug 381 by adding
the number of the first atom
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David
van der Spoe
l
Fixed bug 349
.
T
he f
i
le made with th
e
-
vis option has
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoel
Merge branch 'master
'
of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-02
D
avid van der Spo
e
l
R
emoved option CAN_DT from g_
m
s
d
, since it
c
a
nnot
h
andle
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der Spoel
Increased buffer size fo
r
reading
i
n
a whole file at
.
.
.
commit
|
commitdiff
|
tree
2010-05-25
David
van der Spo
e
l
M
e
rge bra
n
c
h
'master'
o
f gi
t
.
groma
c
s
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2010-05-25
Da
v
id van der Spoel
Added on
e
more
!
commit
|
commitdiff
|
tree
2010-05-24
Da
v
id van d
e
r Spoel
Removed C++ s
t
yle
c
ommen
t
s i
n
mdrun
.
commit
|
commitdiff
|
tree
2010-05-21
Davi
d
v
a
n der Spoe
l
Fixed compilation warnings and rem
o
ve
d
spur
i
o
u
s C+
.
.
.
commit
|
commitdiff
|
tree
2010-05-21
David
van der
Spoel
A
d
ded 1
commit
|
commitdiff
|
tree
2010-05-20
David
v
an der Spoel
Made g_anal
y
ze c
o
mpile a
g
ain, bu
t
ot link yet
.
commit
|
commitdiff
|
tree
2010-05-19
David
v
an der Spoel
Me
r
ge branch 'ma
s
ter' of
g
it
.
grom
a
cs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-19
David van d
e
r Spoel
Added
c
hec
k
in read_pd
b
for existence of t_
r
esinfo
.
.
.
commit
|
commitdiff
|
tree
2010-05-18
Da
v
i
d van de
r
Spoel
Added a cool
quot
e
, an
d
rem
o
ved tw
o
comm
a
's i
n
openmp
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David van der Spoel
M
e
r
g
e branch 'master' of git
.
gromacs
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2010-05-16
David van der Spoel
Fix
e
d sc
a
tte
r
ing functio
n
co
d
e in g_rdf
.
A ne
w
f
ile
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
D
a
vid van der
S
p
o
e
l
Added
multi regression ana
l
ysis t
o
g_analyze
.
See
inf
o
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David
van der Spoel
Fixed com
p
i
l
a
tion issue
i
n gemina
t
e
.
c
d
ue
to non-defined
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David van der
Spoel
Merge
branch 'maste
r
'
of gi
t
@git
.
grom
a
cs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2010-05-12
David van der Spoel
Merge bra
n
ch
'
m
a
ster'
o
f
git
.
gromacs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2010-05-12
D
a
vid va
n
der Spoel
Delted tw
o
more superfluous files
commit
|
commitdiff
|
tree
2010-05-11
David van der Spoel
C
leaned up i
n
top
direc
t
o
r
y
.
M
o
ved a few
o
ld itp files
.
.
.
commit
|
commitdiff
|
tree
2010-05-11
David van d
e
r Spoel
M
o
ved phosph
a
te files into gmx
.
ff directory
.
commit
|
commitdiff
|
tree
2010-05-11
David van
d
er Spoel
Mov
e
d pro
p
a
nol itp file
t
op o
p
lsaa
.
ff
,
r
e
moved two
.
.
.
commit
|
commitdiff
|
tree
2010-05-02
Dav
i
d
van der Spoel
Merge b
r
anch 'mast
e
r' of g
i
t@g
i
t
.
g
rom
a
cs
.
org:g
r
oma
c
s
commit
|
commitdiff
|
tree
2010-04-30
Davi
d
v
a
n der Spoel
Added
one
commit
|
commitdiff
|
tree
2010-04-26
Davi
d
van der Spoel
Mad
e
h
i
stogra
m
ming slightly mor
e
flex
i
ble
.
Used in
.
.
.
commit
|
commitdiff
|
tree
2010-04-12
David van der Sp
o
el
Merge bra
n
ch 'ma
s
ter
'
of git@git
.
gr
o
mac
s
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2010-04-12
David v
a
n der Spoel
Changed the
outp
u
t
o
f topo
l
ogy fi
l
es to include the
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
David van
der
Spoel
Merg
e
branch
'
mast
e
r' of
g
it@gi
t
.
gro
m
acs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-04-06
David van
der
S
poel
Added statement
t
o
set rt
p
to NULL
.
commit
|
commitdiff
|
tree
2010-04-06
David van der
Spoel
R
e
v
ert "Added argum
e
nt rtpname
to t_atoms
_
set_resinfo
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
D
a
vid v
a
n
der Spo
e
l
Add
e
d argument
r
t
p
name
to t_atom
s
_se
t
_resinfo to avoid
.
.
.
commit
|
commitdiff
|
tree
2010-04-04
David van
d
e
r Spoel
A
d
ded one
.
commit
|
commitdiff
|
tree
2010-04-04
D
a
vid
v
a
n
der Spoe
l
Merge branch
'
master' of g
i
t
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-03-31
Dav
i
d v
a
n
der Spoel
Add
e
d
one
commit
|
commitdiff
|
tree
2010-03-12
Dav
i
d van
d
e
r Sp
o
el
Merge
branch 'm
a
st
e
r' of git
.
gromacs
.
o
r
g
:
gro
m
acs
commit
|
commitdiff
|
tree
2010-03-12
David va
n
der Spoel
Add
e
d flush aft
e
r wr
i
ti
n
g to debug
f
ile
commit
|
commitdiff
|
tree
2010-03-12
D
avid
van d
e
r
S
poel
F
i
xed com
p
ilation glitches due to mov
i
ng ar
o
und
a
rgume
n
ts
.
.
.
commit
|
commitdiff
|
tree
2010-03-11
D
a
v
id van
der Spoel
New header file
for orde
r
parameter stuff
.
commit
|
commitdiff
|
tree
2010-03-11
D
a
v
id van der
S
poel
Ad
d
ed two new anal
y
sis tools in the orderparam branc
h
.
.
.
commit
|
commitdiff
|
tree
2010-03-11
D
a
v
id van der
S
poe
l
Aded function copy_t_ato
m
s
,
u
p
d
ated func
t
i
o
n add_
t
_atoms
.
.
.
commit
|
commitdiff
|
tree
2010-03-10
D
a
v
id van der Spoe
l
Merge
branch
'
m
aster' of git@git
.
gromacs
.
org:gro
m
ac
s
commit
|
commitdiff
|
tree
2010-03-10
David van
d
er Spoel
Added
r
outine
add_t_a
t
oms to
in
c
r
ease the len
g
th of
.
.
.
commit
|
commitdiff
|
tree
2010-02-15
David van de
r
S
p
oel
Upd
a
t
ed
commit
|
commitdiff
|
tree
2010-02-14
D
a
vid van der Spoel
Added fu
n
ction to incre
a
se
the array
s
izes in a t_atoms
.
.
.
commit
|
commitdiff
|
tree
2010-02-13
Davi
d
van de
r
S
p
oel
R
e
pl
a
ced some strcpy by strncpy to a
v
oid ov
e
rflo
w
s
.
commit
|
commitdiff
|
tree
2010-02-09
David v
a
n der Spoel
Merge branc
h
'mas
t
e
r
' of git@git
.
g
r
o
macs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-02-09
Dav
i
d
v
an der
S
poel
Add
e
d
a
n
emp
t
y
l
i
n
e to share/html/Makefile
.
am to f
o
ol
.
.
.
commit
|
commitdiff
|
tree
2010-02-06
D
avi
d
v
a
n der Spoel
Fixed htmldir stuff
.
commit
|
commitdiff
|
tree
2010-02-06
D
a
vid
v
a
n
der Spoe
l
Replac
e
d two st
r
cpy by
s
trncpy in
p
d
b
i
o
.
c to pr
e
vent
.
.
.
commit
|
commitdiff
|
tree
2010-02-05
David van der Spoel
Configure now u
s
e
s
the --htmldi
r
option
.
commit
|
commitdiff
|
tree
2010-02-05
David van
d
er Spoel
Con
f
i
g
ure now uses the --htm
l
dir op
t
ion
.
commit
|
commitdiff
|
tree
2010-02-05
David van der Spoel
Merge branc
h
'
m
aster' of git
.
grom
a
cs
.
or
g
:
g
romacs
commit
|
commitdiff
|
tree
2010-02-03
David van der S
p
oel
R
e
moved FF
.
dat f
r
om share/to
p
/
M
ake
f
ile
.
am
commit
|
commitdiff
|
tree
2010-02-01
David van der
Spoe
l
M
er
g
e branch
'
ma
s
t
e
r
'
of git
.
gromacs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2010-01-31
David van de
r
S
p
oel
Merge branch 'master'
o
f
g
it@git
.
gro
m
acs
.
or
g
:
g
romacs
commit
|
commitdiff
|
tree
2010-01-31
D
a
vid
van
der Spo
e
l
A
dded file typ
e
.
c
ub for G
a
us
s
ian cube
files
.
commit
|
commitdiff
|
tree
2010-01-28
D
avid van
d
e
r
Spoel
Merge b
r
anch 'master' of git@git
.
g
r
o
m
ac
s
.
org
:
gromacs
commit
|
commitdiff
|
tree
2010-01-28
D
a
vid va
n
der Spoel
A
d
ded -nco
n
str optio
n
t
o
g_energy in order to
get correc
t
.
.
.
commit
|
commitdiff
|
tree
2010-01-28
David van der Spoel
Renamed
f
unction in ca
l
l to l
o
w_gmxlibfn
commit
|
commitdiff
|
tree
2010-01-28
David van der Spoel
Ad
d
ed 1
.
commit
|
commitdiff
|
tree
2010-01-27
Davi
d
van der Spoel
Now
I've adde
d
a
l
l the Makefile
.
am for the
force fields
.
commit
|
commitdiff
|
tree
2010-01-27
David van der Spoel
Fix
e
d
Make
f
il
e
.
am in shar
e
/to
p
.
Will add the Make
f
il
e
.
.
.
commit
|
commitdiff
|
tree
2010-01-26
David van
d
er Spoel
Merge branc
h
'master' of git
.
g
r
oma
c
s
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2010-01-26
Davi
d
van der Sp
o
el
c
l
arified comme
n
t
about water optimi
z
ation
commit
|
commitdiff
|
tree
2010-01-23
David van
der Spoel
Added a quote
.
commit
|
commitdiff
|
tree
2010-01-22
Da
v
id
van der Spoel
Merge b
r
an
c
h 'maste
r
' of g
i
t@gi
t
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-22
David v
a
n der
S
poel
Added missing initi
a
t
i
on statements in atom
p
rop
f
ollowin
g
.
.
.
commit
|
commitdiff
|
tree
2010-01-22
David v
a
n der
S
poe
l
Merge br
a
nch 'master' of
g
i
t@git
.
gromacs
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2010-01-22
David van der Spoel
F
i
xed atomprop
s
uch
t
hat
it (again) only
reads the
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David van
d
e
r
S
poe
l
F
i
xed comment for g_energy -h as wel
l
.
commit
|
commitdiff
|
tree
2010-01-21
David va
n
der S
p
oel
F
i
xed erroneous
i
mplemen
t
ati
o
n of c
a
lcul
a
tion of Cp
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David
v
a
n der Spoel
Made programs
l
e
ss verbose about atomprops a
n
d about
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David
v
an der Sp
o
el
F
i
x
ed h
e
l
p output in g
_
en
e
rgy
s
uch that the flu
c
t
u
ation
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David van de
r
S
poel
Merge
b
ra
n
c
h
'
mas
t
e
r' of git@g
i
t
.
gromacs
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2010-01-21
Da
v
i
d van der
S
p
oel
Added p
r
oper fluctuation
output to g_en
e
rgy
.
Now we
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David van der Spoel
Merge branch 'ma
s
ter' of git@git
.
g
r
omacs
.
o
rg:gr
o
macs
commit
|
commitdiff
|
tree
2010-01-19
David van der Spo
e
l
Merge bran
c
h 'master'
of
g
it@git
.
g
r
omacs
.
o
rg:g
r
omacs
commit
|
commitdiff
|
tree
2010-01-11
David van de
r
Spoel
Deleted old f
i
le
commit
|
commitdiff
|
tree
2009-12-22
D
a
vid van der Spoel
Merge bra
n
ch 'mas
t
er' of git
.
gro
m
acs
.
org
:
gromac
s
commit
|
commitdiff
|
tree
2009-12-22
David van der Spoel
Ad
d
ed 1
commit
|
commitdiff
|
tree
2009-12-21
David van der Spoel
M
erge
b
ranch 'maste
r
' of git@
g
it
.
groma
c
s
.
org:
g
romacs
commit
|
commitdiff
|
tree
2009-12-14
David van der
Spo
e
l
Merg
e
branch
'
ma
s
ter
'
of git@g
i
t
.
groma
c
s
.
o
rg:gr
o
mac
s
commit
|
commitdiff
|
tree
2009-12-14
David van
de
r
Sp
o
el
Changed atomnum
b
er
f
or OS
(
o
pls_
1
79, opls_180) t
o
8
.
.
.
commit
|
commitdiff
|
tree
2009-12-07
David van de
r
Spoe
l
M
e
rge br
a
nch 'master' of
g
it
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-12-07
David van der Spoel
Updated
commit
|
commitdiff
|
tree
2009-12-01
D
avid
v
an der Spoe
l
Merge bra
n
ch
'master' of git@
g
it
.
g
r
omacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-12-01
David
van der
S
p
oel
A
dded incl
u
de
/
vmdio
.
h to th
e
i
nstallab
l
e
h
ea
d
ers due
.
.
.
commit
|
commitdiff
|
tree
2009-12-01
Da
v
id
van der Spoel
M
erge branch 'master
'
of
git@g
i
t
.
gro
m
a
cs
.
org:
g
romacs
commit
|
commitdiff
|
tree
2009-11-30
David van der Spoel
Me
r
g
e
branch
'
master' of
g
it@git
.
gromac
s
.
org:gromacs
commit
|
commitdiff
|
tree
2009-11-15
David van
der Sp
o
el
Merge branch
'
master' of git@git
.
gromacs
.
org
:
gromacs
commit
|
commitdiff
|
tree
2009-11-15
David
v
an
der Sp
o
el
Added check
for
chdir retu
r
n value
.
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2009-11-10
David va
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Spoel
Mer
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master' of
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it@git
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grom
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cs
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g:gromacs
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2009-11-10
David van d
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Added 2!!!
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