I will use it just to predict the S2 order parameter from an x-ray structure.
Ivan
Def. Quota Gustavo Seabra <gustavo.seabra.gmail.com>:
> Quick question:
>
> On Tue, May 25, 2010 at 9:34 PM, wrote:
>> The point is exactly that I don't want to perform optimization, so I would
>> not change the force field itself but I would just change the "initial"
>> structure of my "protonated" protein according to a N-H distance I select.
>
> After you get this "initial" structure with the distances you want, do
> you then intend to run MD with it? If so, would that be using the
> original force field or the modified one?
>
> Gustavo.
I will use it just to predict the S2 order parameter from an x-ray structure.
Ivan
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
--
Ivan Rivalta, PhD
Dipartimento di Chimica - Università della Calabria
Via P. Bucci, Cubo 14/C Piano 7
87036 Arcavacata di Rende (CS)
Italy
Telefono +39-3293441520
Fax +39-0984-49-3390
E-mail: rivalta.unical.it
------
current work address:
ETH Zurich
Computational Science
Department of Chemistry and Applied Biosciences
Via Giuseppe Buffi 13, USI-Campus
6900 Lugano (Switzerland)
Phone: +41 58 666 48 05
Fax: +41 58 666 48 17
E-mail: ivan.rivalta.phys.chem.ethz.ch
----------------------------------------------------------------
This message was sent using IMP, the Internet Messaging Program.
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed May 26 2010 - 07:30:45 PDT
