Hi Yaw,
Not sure what your ultimate goal is, but I have a set of optimized
(MP/3-11*G(2d,p)) bond length, bond/angle/dihedral/improper force
parameters for benzene using standard vDW parameters and RESP charges for
f99 or f10 (atom-centered, non-polarizable). Stats for amber vs. QM
energies for 110 conformations:
Current Amber Optimized
R^2 0.83 0.97
RMSD 0.89 0.31 kcal/mol
Slope 1.06 0.97
Intercept -1e-11 -2e-11 kcal/mol
Just let me know if this is something that you are interested in.
Dean--
Dr. Dean Cuebas, Associate Prof of Chemistry
deancuebas.missouristate.edu, Ph 417-836-8567 FAX 417-836-5507
Dept. of Chemistry, Missouri State University
Springfield, Missouri 65897
On 8/9/11 10:20 AM, "Tan Yaw Sing" <tanys.bii.a-star.edu.sg> wrote:
>Hi Amber users,
>
>I would like to add a massless particle to benzene. This particle should
>not
>interact with any other atoms in the system except for similar massless
>particles on other benzene molecules. How should I do it? I am
>considering
>creating a frcmod file but there seems to be no provision for restricting
>the vdw interactions of an atom under the "nonbonded" section.
>
>Thanks,
>Yaw Sing
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Received on Wed Aug 31 2011 - 08:30:06 PDT
