Dear All,
I want to introduce simple radical into the water (explicit solvent,
periodic system). Is the following statement correct: the radical is
interacting with water molecules by coulomb + 12-6 potentials, two
parameters for each of which could be given in frcmod.* file under
NONBON section - A(for r^-12) and B(for r^-6) ?
1. what are the units for these parameters?
2. are there any description for the format of this file? (what is the
second number in MASS section?)
3. how to set different potentials for interaction with different atoms?
I.e. Hx...OW - one potential, and Hx...HW - another.
4. is it possible to set a different potential form, other then 12-6 ?
If I want to calculate the radical using external QM program, what
information about non-QM environment would be sent to the program? Point
charges?
Is it possible to use LES with QM?
Thank you!
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Received on Fri Jan 11 2013 - 12:30:02 PST
