[gmx-users] Re: choosing force field

[pratibha]

Sorry for the previous mistake. Instead of 53a7, the force field which I
used was 53a6.


On Fri, Nov 8, 2013 at 12:10 AM, Justin Lemkul [via GROMACS] <
ml-node+s5086n5012325h95 at n6.nabble.com> wrote:

>
>
> On 11/7/13 12:14 PM, pratibha wrote:
> > My protein contains metal ions which are parameterized only in gromos
> force
> > field. Since I am a newbie to MD simulations, it would be difficult for
> me
> > to parameterize those myself.
> > Can you please guide me as per my previous mail  which out of the two
> > simulations should I consider  more reliable-43a1 or 53a7?
>
> AFAIK, there is no such thing as 53A7, and your original message was full
> of
> similar typos, making it nearly impossible to figure out what you were
> actually
> doing.  Can you indicate the actual force field(s) that you have been
> using in
> case someone has any ideas?  The difference between 53A6 and 54A7 should
> be
> quite pronounced, in my experience, thus any guesses as to what "53A7"
> should be
> doing are not productive because I don't know what that is.
>
> -Justin
>
> --
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> Justin A. Lemkul, Ph.D.
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