AMSOL: Difference between revisions
No edit summary |
No edit summary |
||
| Line 3: | Line 3: | ||
AMSOL is a semiempirical quantum chemistry program that includes the MINDO/3, MNDO, AM1, and PM3 gas-phase Hamiltonians, the CM1A, CM1P, CM2/AM1, CM2/PM3, CM3/AM1, and CM3/PM3 charge models for calculating partial atomic charges, the SM1 - SM5.42R solvation models for calculating free energies of solvation in water, the SM4 solvation model for calculating free energies of solvation in alkanes, and the SM5.42R, SM5.4, SM5.2R, and SM5.0R solvation models for calculating free energies of solvation in any organic solvent. Most of the solvation models are based on the AM1 and/or PM3 Hamiltonians; the SM5.2R model is also available with the MNDO Hamiltonian. AMSOL can also accept user-specified specific reaction parameters. All solvation models that are denoted with an "R" in their name are for rigid-solute calculations and were designed to utilize accurate gas-phase geometries to predict solvation free energies. For all other models, geometry optimization is possible in both the gas phase and solution. For SM5.4 models analytic derivatives are available for geometry optimization. | AMSOL is a semiempirical quantum chemistry program that includes the MINDO/3, MNDO, AM1, and PM3 gas-phase Hamiltonians, the CM1A, CM1P, CM2/AM1, CM2/PM3, CM3/AM1, and CM3/PM3 charge models for calculating partial atomic charges, the SM1 - SM5.42R solvation models for calculating free energies of solvation in water, the SM4 solvation model for calculating free energies of solvation in alkanes, and the SM5.42R, SM5.4, SM5.2R, and SM5.0R solvation models for calculating free energies of solvation in any organic solvent. Most of the solvation models are based on the AM1 and/or PM3 Hamiltonians; the SM5.2R model is also available with the MNDO Hamiltonian. AMSOL can also accept user-specified specific reaction parameters. All solvation models that are denoted with an "R" in their name are for rigid-solute calculations and were designed to utilize accurate gas-phase geometries to predict solvation free energies. For all other models, geometry optimization is possible in both the gas phase and solution. For SM5.4 models analytic derivatives are available for geometry optimization. | ||
[[Category:Third | [[Category:Third party software]] | ||
[[Category:Solvation]] | [[Category:Solvation]] | ||
[[Category:DOCK Installation]] | [[Category:DOCK:Installation]] | ||
Revision as of 22:30, 13 September 2007
From the AMSOL Web Site:
AMSOL is a semiempirical quantum chemistry program that includes the MINDO/3, MNDO, AM1, and PM3 gas-phase Hamiltonians, the CM1A, CM1P, CM2/AM1, CM2/PM3, CM3/AM1, and CM3/PM3 charge models for calculating partial atomic charges, the SM1 - SM5.42R solvation models for calculating free energies of solvation in water, the SM4 solvation model for calculating free energies of solvation in alkanes, and the SM5.42R, SM5.4, SM5.2R, and SM5.0R solvation models for calculating free energies of solvation in any organic solvent. Most of the solvation models are based on the AM1 and/or PM3 Hamiltonians; the SM5.2R model is also available with the MNDO Hamiltonian. AMSOL can also accept user-specified specific reaction parameters. All solvation models that are denoted with an "R" in their name are for rigid-solute calculations and were designed to utilize accurate gas-phase geometries to predict solvation free energies. For all other models, geometry optimization is possible in both the gas phase and solution. For SM5.4 models analytic derivatives are available for geometry optimization.