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Hi:
Two melt models were built for
polyethylene (PE) and polyvinylmethylether (PVME) melt with PBC
condition .
The density of both melt model agree with
experimenal value well.But when one check the radius of gyration (Rg) of them,
both of them were too small to accept as follows.
The Rg for PE (C1000) is just 28 angstrom. It
means the infinite charaterastic ratio (Cinf) for the polymer is just about 2
which is much smaller than scatter experimental value about 7.
The Rg for PVME (C44) melt is about 6.6
angstrom. It means the Cinf for the polymer is just 2.5 which is much smaller
than scatter experimental value 8-10.
Can these results be accepted?
Is there any fault in force field?
gromos96a
Thanks in advance.
*************************************************
Ji Qing Institute of Chemistry, Chinese Academy of Sciences Tel: 0086-10-62562894 ，82618423 ************************************************* |
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