[gmx-users] memory error

[Clinton King]

Does anyone know how to change the memory allocated to the QM part of a
QM/MM calculation?

I'm using the gau script linked to on this page
http://wwwuser.gwdg.de/~ggroenh/qmmm.html to connect to Gaussian 09

I'm setting a header to allocate 8 GB of memory and 8 processors to
Gaussian, but in the output I see this message:

"number of CPUs for gaussian = 1
memory for gaussian = 50000000"

and then I get a memory error.

I don't see any description of keywords in the manual to set the memory in
the mdp file, but maybe I'm missing something. Does anybody have any ideas?
Thanks.


--
Clinton King
Graduate Student
Chemistry Department
Brigham Young University