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 <[EMAIL PROTECTED]>: > 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 [email protected] > 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 [email protected] > 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 > ************************************************************************* * * * 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 [email protected] 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
