[gmx-users] Force field

[Dr. Niharendu Choudhury]

Hi Ángel,
Thanks a lot for coming forward. Regarding CD (\alpha, \beta and \gamma) I 
will contact you as soon as possible. For the moment I would like to get 
the same for Thioflavin-T. It is a fairly big molecules with I think 39 
atoms. Can you tell me how go about (procedure in detail) to get the FF  
from QM calculation?

I must thank you again.

Nihar

Quoting Ángel Piñeiro <fangel at usc.es>:

> Dear Nihar,
> if you contact me off the list I could send to you itp files for native
> alpha, beta, and gamma cyclodextrins compatible with the gromos forcefield
> (the ones we used in "jpcb (2007) 4383" and "jpcb (2007) 12625").
> Unfortunately I do not have the thioflavin.
> 
> Regards,
> 
> Angel Piñeiro.
> 
> 
> -----Mensaje original-----
> De: gmx-users-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org] En
> nombre de Dr. Niharendu Choudhury
> Enviado el: sábado, 15 de marzo de 2008 02:54 a.m.
> Para: Discussion list for GROMACS users
> Asunto: [gmx-users] Force field
> 
> Hi GROMACS users,
> I would like to study cyclodextrin + Thioflavin T in water. Is there any
> forcefiled parameters for these in any of the force-field supplied with 
> GROMACS? 
> 
> It will be extremely beneficial if anybody can supply field compatible with 
> GROMACS OR force-field parameters for CHARMM like potential functions.
> 
> Sincerely
> Nihar
> 
>  *************************************************************************
>  *                                                                       *
>  *  Dr. Niharendu Choudhury           Tel:   91-22-2559 5089             *
>  *  Theoretical Chemistry Section,    Fax:   91-22-2550 5151             *
>  *  RC & CD Division, Chemistry Group,       91-22-2551-9613             *
>  *  Mod. Lab,                         Email: nihcho at barc.gov.in          *
>  *  Trombay, Mumbai-400 085                                              *
>  *  INDIA                                                                *
>  *                                                                       *
>  *  Residence Tel. No. 91-22-2552 7832                                   *
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 *************************************************************************
 *                                                                       *
 *  Dr. Niharendu Choudhury           Tel:   91-22-2559 5089             *
 *  Theoretical Chemistry Section,    Fax:   91-22-2550 5151             *
 *  RC & CD Division, Chemistry Group,       91-22-2551-9613             *
 *  Mod. Lab,                         Email: nihcho at barc.gov.in          *
 *  Trombay, Mumbai-400 085                                              *
 *  INDIA                                                                *
 *                                                                       *
 *  Residence Tel. No. 91-22-2552 7832                                   *
 *************************************************************************


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