samples/gbljtest/lj.md

#ifndef __LJ_MD__
#define __LJ_MD__

molecule{
  name = "Ar";
  
  atom[0]{
     type="Ar";
     position( 0.0, 0.0, 0.0 );
  }
}
molecule{
  name = "Ne";
  
  atom[0]{
     type="Ne";
     position( 0.0, 0.0, 0.0 );
  }
}
molecule{
  name = "He";
  
  atom[0]{
     type="He";
     position( 0.0, 0.0, 0.0 );
  }
}
molecule{
  name = "C";
  
  atom[0]{
     type="C";
     position( 0.0, 0.0, 0.0 );
  }
}
#endif
Revision:	1670
Committed:	Fri Jan 27 19:07:19 2012 UTC (13 years, 10 months ago) by chuckv
File size:	414 byte(s)
Log Message:	Adding experimental branch for calculation of the heatflux based on old version of OpenMD. This will need to be ported to the development branch later.
#	User	Rev	Content
1	gezelter	671	#ifndef __LJ_MD__
2			#define __LJ_MD__
3
4			molecule{
5			name = "Ar";
6	tim	790
7	gezelter	671	atom[0]{
8			type="Ar";
9			position( 0.0, 0.0, 0.0 );
10			}
11			}
12			molecule{
13			name = "Ne";
14	tim	790
15	gezelter	671	atom[0]{
16			type="Ne";
17			position( 0.0, 0.0, 0.0 );
18			}
19			}
20			molecule{
21			name = "He";
22	tim	790
23	gezelter	671	atom[0]{
24			type="He";
25			position( 0.0, 0.0, 0.0 );
26			}
27			}
28			molecule{
29			name = "C";
30	tim	790
31	gezelter	671	atom[0]{
32			type="C";
33			position( 0.0, 0.0, 0.0 );
34			}
35			}
36			#endif