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Hi everybody,
I am new learner of ONIOM. I am dealing
with a system with more than 1000 atoms in it. I have divided the whole system
into 3 layers. When I am running the calculation with
B3LYP/6-31G*:PM3:AM1, the calculations run well. But when I use the same system
with force field, amber or uff, then program ends abruptly saying
"MM function not complete"
I don't know if there is any need to add
force-field parameters and if yes then how? I see, there are a lot of reports
available in the literature using Amber force field in ONIOM
method.
I will be grateful to you if you could
suggest me the way out.
Thanx and Regards
Pankaj
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If your ship doesn't come in, swim out to it.......Jonathan Winters =================================================================== Pankaj R. Daga | Department of Medicinal Chemistry | e-mail: pdaga_at_olemiss.edu 417 Faser Hall, School of Pharmacy | fax: +1-662-915-5638 University of Mississippi | phone: +1-662-915-1853 University, MS, 38677-1848 | =================================================================== |