[gmx-users] Force field

Ángel Piñeiro fangel at usc.es
Sat Mar 15 21:59:26 CET 2008

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.


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 

It will be extremely beneficial if anybody can supply field compatible with 
GROMACS OR force-field parameters for CHARMM like potential functions.


 *                                                                       *
 *  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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