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tbgl
tools
mrdna
Commits
bd969cce
Commit
bd969cce
authored
Aug 19, 2019
by
cmaffeo2
Browse files
Added temperature argument to mrdna
parent
86565771
Changes
1
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Inline
Side-by-side
bin/mrdna
View file @
bd969cce
...
...
@@ -26,6 +26,12 @@ parser.add_argument('-g','--gpu', type=int, default=0,
parser
.
add_argument
(
'--debye-length'
,
type
=
float
,
default
=
None
,
help
=
'Adjust the electrostatic repulsion matching osmotic pressure data from Rau and Parsegian under 25 mM MgCl2 condition with a Debye-Hueckel correction from the default 11.1 Angstroms.'
)
parser
.
add_argument
(
'--temperature'
,
type
=
float
,
default
=
295
,
help
=
'Temperature in Kelvin.'
)
parser
.
add_argument
(
'--sequence-file'
,
type
=
str
,
default
=
None
,
help
=
'Sequence of longest strand.'
)
parser
.
add_argument
(
'--output-period'
,
type
=
float
,
default
=
1e4
,
help
=
'Simulation steps between DCD frames'
)
#
parser
.
add_argument
(
'--minimization-steps'
,
type
=
float
,
default
=
0
,
...
...
@@ -83,7 +89,7 @@ def main():
from
mrdna
.
readers
import
read_atomic_pdb
as
read_model
else
:
raise
Exception
(
"Unrecognized input file '{}'"
.
format
(
infile
))
model
=
read_model
(
str
(
infile
),
debye_length
=
args
.
debye_length
)
model
=
read_model
(
str
(
infile
),
debye_length
=
args
.
debye_length
,
temperature
=
args
.
temperature
)
if
args
.
output_prefix
is
not
None
:
prefix
=
args
.
output_prefix
...
...
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