[gmx-users] Is GROMACS right for 2-D Potential?
Mick Warehime
mickwarehime at gmail.com
Fri Oct 1 20:22:35 CEST 2010
Dear all,
I want to simulate nitric oxide, with fixed bond length, in liquid
argon. I have the Ar-NO potential from ab initio quantum mechanical
calcullations as a function of Jacobi coordinates, r and theta, where r is
the vector locating the Ar from the center of mass of NO and theta is the
angle between the bond vector and the vector r. I have made fits to these
models which are V(r, theta)=(exponential terms(r) + V_Lennard
Jones(r))*Legendre Polynomial(theta). It is very easy to make a look up
table for this potential but it is a function of two coordinates, either r
and theta, or the r1 and r2 where r1 is the distance between the Ar and O
and r2 is the distance between the Ar and N.
Can anyone point me in the right direction for getting started on the force
field I should use to simulate this system or how to code a splined look up
table?
Thank you very much for your time,
- Mick Warehime
University of Maryland
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