Methods and systems for accurate simulation of surfaces and interfaces of fcc metals

A computer-implemented system for developing molecular mechanics force field parameters for computer simulations of molecular systems, comprising:

• a) means for creating or importing molecular models to a processor based platform, the molecular models representing said molecular systems having at least one metal to be parameterized;
• b) means for retrieving stored Lennard-Jones parameters relating to at least one metal, wherein said Lennard-Jones parameters relate to surface and interface properties, and wherein the Lennard-Jones parameters deviate less than between 1% and 20%;
• c) means for preparing input data for said molecular models;
• d) means for importing said prepared data for said molecular models;
• e) means for selecting force field type and functional forms, and assigning atom types to said molecular models;
• f) means for providing force field parameters for said molecular models based on said molecular models;
• and
• g) means for exporting said force field parameters in predetermined formats to at least one external molecular mechanics simulation package and saving the molecular models, input data and force field parameters to a database.

A method for developing molecular mechanics force field parameters for computer simulations of molecular systems including at least one metal, comprising:

• a) creating or importing molecular models to a processor based platform, the molecular models representing said molecular systems having at least one metal to be parameterized;
• b) retrieving stored Lennard-Jones parameters relating to the at least one metal, wherein said Lennard-Jones parameters relate to surface and interface properties, and wherein the Lennard-Jones parameters deviate less than between 1% and 20%;
• c) preparing input data for said molecular models based on at least values of density and surface tension associated for the at least one metal;
• d) selecting force field type and functional forms, and assigning atom types to said molecular models;
• e) providing force field parameters for said molecular models based on said molecular models;
• and
• f) exporting said force field parameters in predetermined formats to at least one external molecular mechanics simulation package on a processor based platform and saving the molecular models, input data and force field parameters to a database.

A method of deriving Lennard-Jones potentials for metal materials, comprising:

• a) determining the values of at least density and surface tension at a predetermined temperature for a predetermined metal:
• b) transforming data representative of the predetermined metal relating said values of at least density and surface tension into first estimates of at least the two parameters r0 and ∈0 of a Lennard-Jones model using a processor based platform;
• c) computing the density and surface tension using said first estimates in a NPT and/or NVT molecular dynamics simulation on a processor based platform,
• d) using the computed density and surface tension to derive at least second estimates of said at least two parameters r0 and ∈0 to adjust the values of said at least two parameters r0 and ∈0;
• e) computing the density and surface tension using said second estimates in a NPT and/or NVT molecular dynamics simulation,
• f) determining if the second estimates provide predetermined results from the computation in step e), and if said predetermined results are not provided;
• g) repeating steps c)-f) to derive third or more estimates of said at least two parameters r0 and ∈0 until predetermined results from the computation in a NPT and/or NVT molecular dynamics simulation are provided to yield Lennard-Jones potentials for use in simulations in association with said predetermined metal.