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: [EMAIL PROTECTED] [mailto:[EMAIL PROTECTED] 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: [EMAIL PROTECTED] * * Trombay, Mumbai-400 085 * * INDIA * * * * Residence Tel. No. 91-22-2552 7832 * ************************************************************************* ------------------------------------------------- _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.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 [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.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 [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
