Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F100959892
dihedral_opls.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
Tue, Feb 4, 08:02
Size
1 KB
Mime Type
text/html
Expires
Thu, Feb 6, 08:02 (2 d)
Engine
blob
Format
Raw Data
Handle
24061879
Attached To
rLAMMPS lammps
dihedral_opls.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>
dihedral_style opls command
</H3>
<P><B>
Syntax:
</B>
</P>
<PRE>
dihedral_style opls
</PRE>
<P><B>
Examples:
</B>
</P>
<PRE>
dihedral_style opls
dihedral_coeff 1 90.0 90.0 90.0 70.0
</PRE>
<P><B>
Description:
</B>
</P>
<P>
The
<I>
opls
</I>
dihedral style uses the potential
</P>
<CENTER><IMG
SRC =
"Eqs/dihedral_opls.jpg"
>
</CENTER>
<P>
Note that the usual 1/2 factor is not included in the K values.
</P>
<P>
This dihedral potential is used in the OPLS force field and is
described in
<A
HREF =
"#Watkins"
>
(Watkins)
</A>
.
</P>
<P>
The following coefficients must be defined for each dihedral type via the
<A
HREF =
"dihedral_coeff.html"
>
dihedral_coeff
</A>
command as in the example above, or in
the data file or restart files read by the
<A
HREF =
"read_data.html"
>
read_data
</A>
or
<A
HREF =
"read_restart.html"
>
read_restart
</A>
commands:
</P>
<UL><LI>
K1 (energy)
<LI>
K2 (energy)
<LI>
K3 (energy)
<LI>
K4 (energy)
</UL>
<P><B>
Restrictions:
</B>
none
</P>
<P><B>
Related commands:
</B>
</P>
<P><A
HREF =
"dihedral_coeff.html"
>
dihedral_coeff
</A>
</P>
<P><B>
Default:
</B>
none
</P>
<HR>
<A
NAME =
"Watkins"
></A>
<P><B>
(Watkins)
</B>
Watkins and Jorgensen, J Phys Chem A, 105, 4118-4125 (2001).
</P>
</HTML>
Event Timeline
Log In to Comment