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

Reply via email to