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Changes to allow more than one whitespace in the cmap.itp file for charmm
2010-07-26
Per Lars
s
on
Chang
e
s to
a
llow
m
o
re than one
w
hitespace in the cmap
.
.
.
commit
|
commitdiff
|
tree
2010-07-06
Per Larsson
Merge bran
c
h 'master' of git@git
.
g
romacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-06
Per Larsson
Added
su
p
port
f
or GB implicit solvent for oplsaa
.
commit
|
commitdiff
|
tree
2010-06-24
Per La
r
sson
F
ix
e
d
a
n
e
rroneous
stor
e
o
peration
f
or
g
b
/
coulomb potentials
commit
|
commitdiff
|
tree
2010-06-23
Per Larsson
Fixed th
e
same typo in kernel
4
00/
4
1
0
_ia
3
2_s
s
e2
commit
|
commitdiff
|
tree
2010-06-22
Per Larsson
A
d
ded a ";" in nb_k
e
r
nel430
_
ia32_sse2
.
c
commit
|
commitdiff
|
tree
2010-06-18
Per La
r
s
s
o
n
Fixed a typo
commit
|
commitdiff
|
tree
2010-06-18
Pe
r
La
r
sso
n
Changed erroneous #de
f
ine DOUBLE to #
d
efi
n
e G
M
X_D
O
UBLE
commit
|
commitdiff
|
tree
2010-06-17
Per Lar
s
son
M
erge branch
'
master
'
of
g
i
t@g
i
t
.
gromac
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-17
Per Larsson
Fixed i
n
ner GB sca
l
e fa
c
to
r
in do
u
ble precision nb_kern
e
l430
.
.
.
commit
|
commitdiff
|
tree
2010-06-16
Per Larsson
Add
e
d a ch
e
ck i
n
g
r
ompp f
o
r nstgbradii<1
.
commit
|
commitdiff
|
tree
2010-06-09
Per L
a
rsson
Ad
d
ed a check
i
n grompp f
o
r
coulomb/vdw-type=
c
ut-o
f
f
.
.
.
commit
|
commitdiff
|
tree
2010-06-09
Per
L
arsson
M
e
rge br
a
nch 'master' of gi
t
.
g
romacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-09
Per La
r
sso
n
Chan
g
ed loop index
from ai
to i in calc_gb_chainr
u
le
commit
|
commitdiff
|
tree
2010-06-08
Per Larsson
M
er
g
e branch
'maste
r
'
o
f g
i
t
.
gr
o
macs
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2010-06-08
P
e
r Larsson
Fixed erroneous tr
e
atment
of th
e
dielectric
s
c
a
le fa
c
tor
commit
|
commitdiff
|
tree
2010-05-25
Per L
a
rsson
Ch
a
nged some GB-parame
t
ers in c
h
armm2
7
.
ff
commit
|
commitdiff
|
tree
2010-03-30
Per Larsson
Fixed
i
n
va
l
id macro names for _mm128 typ
e
ca
s
ts
commit
|
commitdiff
|
tree
2010-03-24
Per Larss
o
n
Merge branch 'mast
e
r' of git
.
grom
a
cs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-03-24
Per La
r
sson
Bug-fixes when usin
g
gb and ker
n
els in
nb_kernel_sse2
_
singl
e
commit
|
commitdiff
|
tree
2010-01-26
Per L
a
rsson
Merge br
a
nch 'm
a
ster' of
g
it
.
gromacs
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2010-01-26
P
e
r L
a
rsson
Simplif
i
ed neighborlist se
t
up with
G
B and e
n
rou
t
e to
.
.
.
commit
|
commitdiff
|
tree
2010-01-20
Per Larsson
Fixed an error in mem
o
ry allocation
i
n the GB code
.
.
.
commit
|
commitdiff
|
tree
2009-12-11
Per Larsso
n
Increas
e
d r
a
nge and
d
e
nsity in
G
B table
commit
|
commitdiff
|
tree
2009-12-11
Per
L
a
rsson
Fixed a
f
ew bugs
in the SSE2 intri
n
si
c
s in
i
n
clude
.
.
.
commit
|
commitdiff
|
tree
2009-09-10
Per Larsson
Added -nocmap
switch to pd
b
2g
m
x
,
t
o toggle
c
map per
.
.
.
commit
|
commitdiff
|
tree
2009-08-31
Per Larsso
n
Fixe
d
a t
y
po
i
n t
h
e GB chainrule shi
f
ted forces
commit
|
commitdiff
|
tree
2009-08-28
Per
L
arsson
Merge branch 'master'
o
f
git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-08-28
P
er Larsso
n
Shift for
c
e
s
are now u
p
dated correctly w
i
t
h GB
commit
|
commitdiff
|
tree
2009-08-28
Per Larsson
Rem
o
ved _m
m
_set_p
s
(
), whi
c
h some
t
imes gives er
r
ors
.
.
.
commit
|
commitdiff
|
tree
2009-08-27
Per Larsso
n
Fixed
t
w
o compiler warnings about incomplet
e
point
e
r
.
.
.
commit
|
commitdiff
|
tree
2009-08-27
Per Lars
s
on
Merge branc
h
'master'
o
f git@git
.
gromacs
.
o
r
g:groma
c
s
commit
|
commitdiff
|
tree
2009-08-27
Per Larsson
Added support fo
r
pbc with GB
commit
|
commitdiff
|
tree
2009-08-20
Per Larsson
corrected a small bug i
n
genborn_sse2
_
dou
b
le
.
c
commit
|
commitdiff
|
tree
2009-08-13
Per Larsson
Fixed
a
f
e
w compi
l
er warnings in genborn
.
c
commit
|
commitdiff
|
tree
2009-08-13
Per L
a
r
s
son
Forgot t
o
remove a debug prin
t
f()-statem
e
nt
commit
|
commitdiff
|
tree
2009-08-13
Pe
r
Larsson
A
d
ded support for ana
l
ytic
GB calculation for bonded
.
.
.
commit
|
commitdiff
|
tree
2009-08-11
Per
L
ar
s
son
Mer
g
e bran
c
h 'master' of gi
t
@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-08-11
Per Larsso
n
Added double precision
SSE sine/cosi
n
e
c
ode for Still
.
.
.
commit
|
commitdiff
|
tree
2009-08-11
Per La
r
s
s
on
Fixed
a ty
p
o in t
h
e
s
ingl
e
precisi
o
n GB code
commit
|
commitdiff
|
tree
2009-08-11
Per Lars
s
on
pdated the dou
b
l
e precision
G
B
c
o
d
e to work mor
e
e
fficiently
commit
|
commitdiff
|
tree
2009-08-11
Per Larsso
n
Merg
e
branc
h
'maste
r
'
o
f git@g
i
t
.
gromac
s
.
org:
g
r
o
m
a
c
s
commit
|
commitdiff
|
tree
2009-08-11
P
e
r Larsson
Updated the double
precision G
B
code to work more efficien
t
ly
commit
|
commitdiff
|
tree
2009-07-08
Per Larsson
reduced t
h
e
n
umb
e
r
of arguments i
n
function add_cmap_param
commit
|
commitdiff
|
tree
2009-07-08
Per Larsson
Added a comment to g
e
n_cmap to clarify
e
n
d
ing
a
for
.
.
.
commit
|
commitdiff
|
tree
2009-07-08
Per Larsson
Fixed a typo in a commn
e
nt i
n
gen_cmap
commit
|
commitdiff
|
tree
2009-07-08
Per Lar
s
son
M
erge branch 'master' of git@git
.
gr
o
macs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-07-08
Pe
r
L
a
rs
s
on
F
ixed an invalid read of 4 bytes with cmap
commit
|
commitdiff
|
tree
2009-07-07
P
er
Larss
o
n
Fixed a sm
a
ll t
y
po
commit
|
commitdiff
|
tree
2009-07-07
Per Larsson
fixed a small typo
commit
|
commitdiff
|
tree
2009-07-07
P
er Larsson
Cha
n
ged chainrule
i
n
double preci
s
on to c
commit
|
commitdiff
|
tree
2009-07-07
Per Larsso
n
add
e
d
1-1/e i
n
gb
sse innerloops
commit
|
commitdiff
|
tree
2009-07-07
Per Lar
s
son
a
d
ded
1
-1/e
to nb_ker
n
el430
.
c
commit
|
commitdiff
|
tree
2009-07-07
Per L
a
rsson
Ad
d
e
d
1
-1/e sca
l
i
ng
i
n
innerlo
o
ps for GB
commit
|
commitdiff
|
tree
2009-07-03
Per
Larsson
Add
e
d 1-1/e in gb
commit
|
commitdiff
|
tree
2009-07-03
Per
L
ars
s
on
Ad
d
e
d 1-1/e in gb
commit
|
commitdiff
|
tree
2009-07-03
Per Lars
s
on
Add
e
d 1-1/e
i
n gb
commit
|
commitdiff
|
tree