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Jim Gerdy

Materials and Molecular Simulation Center
California Institute of Technology
Mail Stop 139-74
Pasadena, CA 91125, USA


(In development)


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Research interests

o Self-Assembled Monolayers Simulations
Atomistic simulations on organic monolayers investigate the packing structures of alkanethiols one gold [111]. Simulations of alkanethiol packing on gold [111]. Force field simulations.


o Proteins and Biological Macromolecules
Using a generation 3 force field, we are simulating the quantitive binding properties of a number of biological macromolecules.


o van der Waals forces
Using quantum chemistry calculations on small clusters we are developing accurate van der Waals potentials for use in molecular simulations Pairwise potentials have been developed for the following cases:

  1. H and He potentials.
  2. A - A potentials for C, N, O, F, Ne, Si, P, S, Cl, and Ar.
  3. A - B potentials for N-Cl, N-P, and P-Cl.
  4. H-A potentials for A=C, N, O, and F.


o Molecular Dynamics of Very Large Systems on Massively Parallel Machines MMD
Non-crystalline polymers and viruses are two examples of systems where the simulation size can exceed a million particles. We have developed algorithms to take the architecture of Massively Parallel Machines like KSR1, Intel Paragon and Cray T3D to perform dynamics on a fast time scale.

Originally from USA

Home of Taj Mahal (the blues singer)

The Taj

From the State of - Illinois

Jim Gerdy
139-74, Beckman Institute
CALTECH, Pasadena, CA 91125
United States of America
E-mail: jjg@wag.caltech.edu
Telephone: (818) 395-2723
Caltech Fax: (818) 585-0918
Business FAX: (818) 446-7391
Messages: (800) 800-8955
Home Page of Jim Gerdy
-----------------------------

Jim Gerdy

Materials and Molecular Simulation Center
California Institute of Technology
Mail Stop 139-74
Pasadena, CA 91125, USA


(In development)


-----------------------------

Research interests

o Force Fields for Molecular Simulations
The Hessian Biased Force Field (HBFF) Method was developed to generate vibratioally accurate force fields for simulation. Recent modifications include the SVD(Singluar Value Decompositon) method for force field optimizations.


o Proteins and Biological Macromolecules
Using a generation 3 force field, we are simulating the quantitive binding properties of a number of biological macromolecules.


o Polymers
Using vibrationally accurate force fields, we have simulated the properties of a variety of polymers which include:

  1. Polyethylene
  2. Polyoxymethylene
  3. Nylons
  4. Polysilane
  5. Poly-vinyl fluoride polymers
  6. Poly-vinyl chloride polymers


o Molecular Dynamics of Very Large Systems on Massively Parallel Machines MMD
Non-crystalline polymers and viruses are two examples of systems where the simulation size can exceed a million particles. We have developed algorithms to take the architecture of Massively Parallel Machines like KSR1, Intel Paragon and Cray T3D to perform dynamics on a fast time scale.

Originally from U.S.A.

Home of Taj Mahal (the blues singer)

The Taj

From the State of - Illinois

Jim Gerdy
139-74, Beckman Institute
CALTECH, Pasadena, CA 91125
United States of America
E-mail: jjg@wag.caltech.edu
Office phone: (818) 395-2730
Caltech Fax: (818) 585-0918
Business Fax: (818) 446-7391
Messages: (800) 800-8955