[gmx-users] Parameters for -Si-Si- chains?

[Tsjerk Wassenaar]

Hi Semen,

When confronted with Si-Si-Si and radicals in the same sentence, I
don't get comforted and definitely wouldn't characterize it as 'rather
simmple' ;)
There seem to be quite a number of publications referring to MD of
Si-Si systems though. Try googling a bit, or try Web of Science; gives
quite a number of hits which you could use to extract parameters.
However, do try to assess how reasonable the assumptions/calculations
in these papers are for determining the parameters.

Cheers,

Tsjerk

On Tue, Jun 23, 2009 at 9:51 AM, Semen Esilevsky<yesint4 at yahoo.com> wrote:
> Dear All,
> Our colleges asked me to do some rather simple MD of the organic-silicone
> compounds (-Si-Si-Si- backbone with organic radicals), but it appeared to be
> not so simple because of the force field. Does anybody know about parameters
> for such systems, which are adapted for GROMACS? I've only found -Si-O-
> -parameters in standard ffgmx, which is not what I need. OPLS also has no
> parameters for -Si-Si-Si- chains. Probably somebody know about other force
> fields from which it is possible to transfer missed parameters?
>
> Regards,
> Semen
>
>
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://lists.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
>



-- 
Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
P: +31-30-2539931
F: +31-30-2537623