It does not exist, but since gmx is open source, I suggest you give it
a try. I suppose the input/output is similar to gamess-uk? In that
case, have a look at mdlib/qmmm.c and gamess.c. Contact me off list at
ggroenh<>gwdg.de if you need more help.
Gerrit
On Sep 28, 2006, at 3:01 PM, [EMAIL PROTECTED] wrote:
Dear Gromacs users,
I have been using Pcgamess for QM calculations, which is a very fast
(and free) program, and has some QMMM capabilities(but a size limit of
about 1000 atoms ). I just found out that Gromacs now has QMMM
capabilities with CPMD, Gaussian and Gamess(UK). Does any one know
whether a Gromacs-PcGamess QMMM interface is planned? It would be
great for those of us with small research budgets, and who cannot
afford the comercial QM codes.
Pedro
----------------------------------------------------------------
Enviado por https://webmail.ufp.pt
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
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
Note, from 2005 on my email adress has changed to [EMAIL PROTECTED]
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
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