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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