AMBER Archive (2007)

Subject: Re: AMBER: phe-phe simulation

From: deepti nayar (deepti.icgeb_at_gmail.com)
Date: Mon Mar 26 2007 - 23:12:03 CST

hi, by fixing the rings i mean that i dont want them ti move. i want
to restrain their movement. let them be in the plane where they
currently are.

On 3/26/07, Carlos Simmerling <carlos.simmerling_at_gmail.com> wrote:
> you need to tell us more. what do you mean by "fix" the rings,
> and why do you think it would pucker them?
>
> On 3/26/07, deepti nayar <deepti.icgeb_at_gmail.com> wrote:
> > hi
> >
> > I am carrying out phe-phe simulation and I have to fix the phenyl
> > rings. I fear whether it would cause puckering of phenyl ring thus
> > giving rise to unnecesary high amount of energy? any sugguestions
> > would be greatly appreciated.
> >
> > thanks
> > deepti
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