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》Has this force field been demonstrated to be effective >for this sort
of
>simulation? If not, maybe you've begun to demonstrate >that it isn't? >Mark Yes , you are quite right. In GMX manual 3.2,
at the end of chapter 4, it was said that gromos96 is not, however,
recommended for use with long alkanes and lipids.
So user has to validate force parameters. Now
the problem is for a periodic boundary system, the density is ok but the Rg is
too small. I feel the parameters for proper dihedrals need to be improved. Is it
right?
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Ji Qing Institute of Chemistry, Chinese Academy of Sciences Tel: 0086-10-62562894 ，82618423 ************************************************* |
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