Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F93953233
improper_hybrid.html
No One
Temporary
Actions
Download File
Edit File
Delete File
View Transforms
Subscribe
Mute Notifications
Award Token
Subscribers
None
File Metadata
Details
File Info
Storage
Attached
Created
Mon, Dec 2, 19:32
Size
2 KB
Mime Type
text/html
Expires
Wed, Dec 4, 19:32 (1 d, 21 h)
Engine
blob
Format
Raw Data
Handle
22728517
Attached To
rLAMMPS lammps
improper_hybrid.html
View Options
<HTML>
<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A>
</CENTER>
<HR>
<H3>improper_style hybrid command
</H3>
<P><B>Syntax:</B>
</P>
<PRE>improper_style hybrid style1 style2 ...
</PRE>
<UL><LI>style1,style2 = list of one or more improper styles
</UL>
<P><B>Examples:</B>
</P>
<PRE>improper_style hybrid harmonic helix
improper_coeff 1 harmonic 120.0 30
improper_coeff 2 cvff 20.0 -1 2
</PRE>
<P><B>Description:</B>
</P>
<P>The <I>hybrid</I> style enables the use of multiple improper styles in one
simulation. An improper style is assigned to each improper type. For
example, impropers in a polymer flow (of improper type 1) could be
computed with a <I>harmonic</I> potential and impropers in the wall
boundary (of improper type 2) could be computed with a <I>cvff</I>
potential. The assignment of improper type to style is made via the
<A HREF = "improper_coeff.html">improper_coeff</A> command or in the data file.
</P>
<P>In the improper_coeff command, the first coefficient sets the improper
style and the remaining coefficients are those appropriate to that
style. In the example above, the 2 improper_coeff commands would set
impropers of improper type 1 to be computed with a <I>harmonic</I>
potential with coefficients 120.0, 30 for K, X0. Improper type 2
would be computed with a <I>cvff</I> potential with coefficients 20.0, -1,
2 for K, d, n.
</P>
<P>If the improper <I>class2</I> potential is one of the hybrid styles, it
requires additional AngleAngle coefficients be specified in the data
file. These lines must also have an additional "class2" argument
added after the improper type. For improper types which are assigned
to other hybrid styles, use the style name (e.g. "harmonic")
appropriate to that style. The AngleAngle coeffs for that improper
type will then be ignored.
</P>
<P>An improper style of <I>none</I> can be specified as an argument to
improper_style hybrid and the corresponding improper_coeff commands,
if you desire to turn off certain improper types.
</P>
<P><B>Restrictions:</B> none
</P>
<P><B>Related commands:</B>
</P>
<P><A HREF = "improper_coeff.html">improper_coeff</A>
</P>
<P><B>Default:</B> none
</P>
</HTML>
Event Timeline
Log In to Comment