[gmx-users] QMMM interface

pedros at ufp.pt pedros at ufp.pt
Thu Sep 28 15:01:31 CEST 2006

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.


Enviado por https://webmail.ufp.pt

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