VMD-L Mailing List

From: Nicolas Sapay (n.sapay_at_ibcp.fr)
Date: Thu Feb 17 2005 - 10:06:41 CST

Dear VMD users,
I have compute a trajectory in a box composed of 1 layer of dodecane
surrounded by 2 layers of water. When I smooth the trajectory, some
molecules of water appear in the middle of dodecane phase. I have used
the "mol smoothrep" command line and the trajectory_smooth.tcl" script
and they both have the same problem. Is there a problem with my
trajectory or is it a bug?

Thanks for your help!

Nicolas Sapay
 
_ Nicolas Sapay ________________________ PhD student _

IBCP - Institut de Biologie et Chimie des Protéines
Pôle BioInformatique Lyonnais - Gerland
>> 7, Passage du Vercors
69367 Lyon cedex 07, France
>> Tel : (33) (0)4 72 72 26 46
>> Fax : (33) (0)4 72 72 26 04

____________________________________ n.sapay_at_ibcp.fr _