From: Adam Fraser (adam.n.fraser_at_gmail.com)
Date: Thu Jun 28 2007 - 18:25:27 CDT
I was hoping someone could explain to me why it is the Internal Coordinate
(IC) statements in top_all27_lipid contain only dihedral data and have
0.0for all 4 other values.
eg: in Hexane these are the IC statements
ic c1 c2 c3 c4 0.00 0.00 180.0 0.00 0.00
ic c2 c3 c4 c5 0.00 0.00 180.0 0.00 0.00
ic c3 c4 c5 c6 0.00 0.00 180.0 0.00 0.00
ic c3 c2 c1 h11 0.00 0.00 180.0 0.00 0.00
ic h11 c2 *c1 h12 0.00 0.00 120.0 0.00 0.00
ic h11 c2 *c1 h13 0.00 0.00 240.0 0.00 0.00
ic c1 c3 *c2 h21 0.00 0.00 120.0 0.00 0.00
ic c1 c3 *c2 h22 0.00 0.00 240.0 0.00 0.00
ic c2 c4 *c3 h31 0.00 0.00 120.0 0.00 0.00
ic c2 c4 *c3 h32 0.00 0.00 240.0 0.00 0.00
ic c3 c5 *c4 h41 0.00 0.00 120.0 0.00 0.00
ic c3 c5 *c4 h42 0.00 0.00 240.0 0.00 0.00
ic c4 c6 *c5 h51 0.00 0.00 120.0 0.00 0.00
ic c4 c6 *c5 h52 0.00 0.00 240.0 0.00 0.00
ic c4 c5 c6 h61 0.00 0.00 180.0 0.00 0.00
ic h61 c5 *c6 h62 0.00 0.00 120.0 0.00 0.00
ic h61 c5 *c6 h63 0.00 0.00 240.0 0.00 0.00
I'm constructing a topology file for Hexadecane and was hoping to simply
extend this Hexane residue.
Any help provided would be greatly appreciated.
Best,
Adam
This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:44:54 CST