[gmx-users] Re: The molecule size (jiqing)

主月 :) jiqing at iccas.ac.cn
Wed Sep 20 03:34:16 CEST 2006

》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?


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?

Ji Qing
Institute of Chemistry, Chinese Academy of Sciences
Tel: 0086-10-62562894  ,82618423
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