[Chimera-users] model recordings

P. Buscemi Ph.D. pbuscemi at q.com
Tue Jun 6 17:42:23 PDT 2017


 
 
Dear Users groups.
 
I've been struggling  with this issue for some weeks.  I will describe the
problem and then as what information I should supply to help me solve the
issue.
 
It's a prototype adsorption experiment. Water onto polyethylene oxide.  Each
component, when run individually in a simulation will complete in a normal
fashion with a good recorded video. All simulations were run with live
presentation.   However when the two models are run together, the story is
different.
 
The sequence below represents 1) the two loaded files ( water and PEO)  2)
the PEO selected for later constraint  ( control drag)  3) moving the water
into positon.  At this state the " live"  simulation aappears normal.  The
peo does not move, and the water more or less jiggles into position on the
PEO.  However, in running the movie,  molecules of the PEO are disrupted (4)
and occupy the space in fragments  originally occupied by the water
molecules when it was first loaded.  The same phenomenon occurs with a PE
surface and with models of EtOH.  
 
The temperature is set to 0->100K,  Hydrogents added Gasteiger charge
calculation, 0 charge total, no periodic box.  Again, I do not expect any
suggestions ( although none would be refused !) only to ask the proper
channels and information needed to approach the issue.
 
Regards
Paul Buscemi
 
 
 

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