[gmx-users] creating a new non bonded potential
arijitmaitra at yahoo.com
Tue May 31 18:34:03 CEST 2005
Dear GROMACS' Users
How can I set a non bonded potential, between a pair
of atom types, of the form:
U(r) = Aexp(-Br) - C/r^6 - D/r^4, where A, B, C and D
are parameters specific to a pair of atom types.
The first two terms are the Buckingham Potential that
GROMACS takes care of and the third term is the
additional term that I want to make use of.
Thanks in advance.
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