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updated the 42bp3p DNA examples
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jewettaij committed Apr 7, 2022
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Expand Up @@ -64,6 +64,14 @@ Nucleic Acids Research (2014) Vol. 42, No. 5, 2848-2855, doi:10.1093/nar/gkt1353
In this variant of the model, each monomer (consisting of 3 particles)
represents 42 base pairs. (Hence the name "42bp3p")

*(Note: The springs which controll the stiffness in the θB and φT directions in
the picture above control the bending and torsional stiffness of the polymer.
They are non-linear springs which become infinitely strong if the polymer
is bent by 60 degrees or twisted by 180 degrees. This ensures that the polymer
will maintain its twist and writhe even when large forces are applied.)*

### Initial conformation

In this example, moltemplate is used to arrange a coarse grained DNA polymer
into a circle which has been stretched along the X-axis (see below)

Expand Down Expand Up @@ -112,7 +120,7 @@ new feature of LAMMPS called "fix twist". (See "prerequisites" section.)
## Prerequisites

LAMMPS must be compiled with the "MOLECULE" AND "USER-MISC" packages enabled.
(https://lammps.sandia.gov/doc/Build_package.html)
(https://docs.lammps.org/Build_package.html)

It also requires that the "fix twist" feature has been enabled in LAMMPS.
(As of 2019-5-05, you must download "fix_twist.cpp" and "fix_twist.h" from
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Expand Up @@ -9,22 +9,30 @@ double-stranded (ds) DNA containing a "twist motor"

![Twisted DNA polymer](https://i1.ytimg.com/vi/TzCJ4BTUQ20/hqdefault.jpg)

The "42bp3p" DNA model used in this example is shown below.
### DNA model (42bp3p)

The earliest description of a DNA model similar to this one that I am aware of
is provided in the appendix of this paper:
F. Benedetti , J. Dorier, Y. Burnier, and A. Stasiak
Nucleic Acids Research (2014) Vol. 42, No. 5, 2848-2855, doi:10.1093/nar/gkt1353

In this variant of the model, each monomer (consisting of 3 particles)
represents 42 base pairs. (Hence the name "42bp3p")

![DNA model](../../images/DNA_models_similar_to_Benedetti++Stasiak_NAR2014.jpg)

*(Note: The springs which controll the stiffness in the θB and φT directions
control the bending and torsional stiffness of the polymer.
They are non-linear springs which become infinitely strong if the polymer
is bent by 60 degrees or twisted by 180 degrees. This insures that the polymer will
maintain its twist and writhe even when large forces are applied.)*
is bent by 60 degrees or twisted by 180 degrees. This ensures that the polymer
will maintain its twist and writhe even when large forces are applied.)*

In biology, machines like gyrase cause double stranded breaks
allowing the polymer to pass through itself at times that would
preferentially generate a negative supercoiling density throughout the DNA.
These machines have the effect of twisting the DNA.
In this example, "twist motors" are implemented in a much more simple way
as rotary motors.
However in this example, the agents responsible for twisting the DNA
are "twist motors", implemented here as simple rotary motors using "fix twist".
There are two types of rotary motors implemented:

1) Motors that apply a constant torque to the polymer
Expand All @@ -44,7 +52,7 @@ Note: The polymer shown in some of these videos ("3bp2p") is different than the
## Prerequisites

LAMMPS must be compiled with the "MOLECULE" AND "USER-MISC" packages enabled.
(https://lammps.sandia.gov/doc/Build_package.html)
(https://docs.lammps.org/Build_package.html)

It also requires that the "fix twist" feature has been enabled in LAMMPS.
(As of 2019-5-05, you must download "fix_twist.cpp" and "fix_twist.h" from
Expand Down

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