"My recommendation is to avoid using belly, and just use ntr=1 restraints."
while I read most of papers regards Graphene sheet or Carbon Nanotube
simulation, They all said, keep the carbon atom of graphene sheet/CNT
fixed.. If I just use ntr=1 to *restrain* the graphene sheet, the graphene
is deformedŁ¬so the only way here is to use ibelly to *constrain* to keep
the carbon atom of graphene sheet/CNT fixed. Do you mean that wrong MD
simulaiton will come out using belly? I am confused.
haiya
haiya
2011/11/7 David A Case <case.biomaps.rutgers.edu>
> On Mon, Nov 07, 2011, hai wei wrote:
>
> > ˇ±Third, 500 is too strong a force constant for most purposes. Consider
> > using a value about two orders of magnitude smaller.ˇ°
> >
> > If I want to keep Graphene sheet Constrain in the MD simulaiton, is 500
> > still too much?
>
> Yes....dac
>
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Received on Mon Nov 07 2011 - 15:30:03 PST
