Dear Qinghua,
Yes indeed. It's what you give in the ORCA input file, but without the
coordinates, charge, multiplicity, and the Opt or EnGrad keyword.
Hope that helps,
Christoph
On 12/08/2011 11:43 AM, Qinghua Liao wrote:
Dear GMX users,
Could someone give me some suggestions on how to set the BASENAME file
in the QMMM simulations using gromacs/orca? Is the BASENAME file the
inp file in orca? Thanks very much!
Best Regards,
Qinghua
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