Difference between revisions of "AMSOL"
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Revision as of 18:10, 8 October 2012
From the AMSOL Web Site:
AMSOL is a semiempirical quantum chemistry program that includes the MINDO/3, MNDO, AM1, and PM3 gasphase 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 userspecified specific reaction parameters. All solvation models that are denoted with an "R" in their name are for rigidsolute calculations and were designed to utilize accurate gasphase 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 used by ZINC.
Compiling
If you're on a newer Linux machine and get errors compiling, then you may need to apply the following changes to new/amsol.f:
26,27c26,27 < OPEN(19,NAME='fort.19') BJL1003 < OPEN(20,NAME='fort.20') BJL1003  > OPEN(19,file='fort.19') BJL1003 > OPEN(20,file='fort.20') BJL1003
If you don't know what that means, then just find the file new/amsol.f and find lines 26 and 27 which should be
OPEN(19,NAME='fort.19') BJL1003 OPEN(20,NAME='fort.20') BJL1003
and replace that with
OPEN(19,file='fort.19') BJL1003 OPEN(20,file='fort.20') BJL1003