Re: [gmx-users] how to set the BASENAME in QMMM simualtions using gromacs/orca

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

[gmx-users] how to set the BASENAME in QMMM simualtions using gromacs/orca

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 -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mail