AMBER Archive (2008)

Subject: Re: AMBER: NPRO net charge in amber10/dat/leap/lib/all_aminont03.lib is 0.900026, why?

From: Carlos Simmerling (carlos.simmerling_at_gmail.com)
Date: Mon Jul 28 2008 - 07:54:51 CDT

perhaps- but it is always good to think carefully about this
before building your system. for example, one of our systems
has the NPRO in the active site and it is intimately involved
in substrate binding. terminal residues are not always just flexible tails.
carlos

On Mon, Jul 28, 2008 at 8:28 AM, FyD <fyd_at_q4md-forcefieldtools.org> wrote:

> The terminal fragments of a protein are
> exposed to the solvent; so using those form the Cornell et al FF should be
> ok.
>
> regards, Francois
>
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