samples/dipole/splitDipole.md

molecule {

  name = "HEAD";
  nAtoms = 3;

  atom[0]{
    type = "HDP";
    position( 0.0,0.0, 0.0 );
    orientation( 0.0, 0.0, 0.0 ); //?
  }

  atom[1]{
    type = "NC4";
    position( 0.0, 0.0, 2.315 );
  }

  atom[2]{
    type = "PO4";
    position( 0.0, 0.0, -2.315 );
  }

  nRigidBodies = 1;
  rigidBody[0]{
    nMembers = 3;
    members(0, 1, 2);
  }

}
Revision:	422
Committed:	Thu Mar 10 18:44:02 2005 UTC (20 years, 8 months ago) by tim
Original Path:	*trunk/samples/dipole/splitDipole.md*
File size:	364 byte(s)
Log Message:	adding test case for split dipole
#	Content
1	molecule {
2
3	name = "HEAD";
4	nAtoms = 3;
5
6	atom[0]{
7	type = "HDP";
8	position( 0.0,0.0, 0.0 );
9	orientation( 0.0, 0.0, 0.0 ); //?
10	}
11
12	atom[1]{
13	type = "NC4";
14	position( 0.0, 0.0, 2.315 );
15	}
16
17	atom[2]{
18	type = "PO4";
19	position( 0.0, 0.0, -2.315 );
20	}
21
22	nRigidBodies = 1;
23	rigidBody[0]{
24	nMembers = 3;
25	members(0, 1, 2);
26	}
27
28	}