[gmx-users] Re: Self made GDP topology file....deforms during EM...and the reason

[Henrik te Heesen]

Hi everybody!

We are also working at a GTP topology file for G96. We have already a fine topology for the CHARMM22 
force field.

We used parameters of the CHARMM 22 force field for the triphosphate together with the ATP and the 
DGUA parameters of G96 for the guanosin. At the moment we are trying to find out if our GTP is stable.

Can you sent us your GTP parameters, Ruben, to compare our topology with yours.

Cheers,
Yulia and Henrik

Ruben M Buey wrote:
> Hi,
> We have also used a GTP and GDP topology for G96 ff and it seems to be 
> stable during the simulations. I can send both of you the files if you 
> wish, just to compare, check and try to improve (if it´s possible...)
> Chers,
> Ruben
> 

-- 

Dipl.-Phys. Henrik te Heesen
Lehrstuhl für Biophysik
AG Theoretische Biophysik
Ruhr-University Bochum
ND 04/58
Universitätsstraße 150
44780 Bochum
Tel: ++49 (0)234 32 28551
Fax: ++49 (0)234 32 14238
E-Mail: teheesen at bph.rub.de
Web: http://www.bph.rub.de