SOLVNT

SOLVNT
	Appendix A. Keyword Reference

Name

SOLVNT — Indicate which parameter set will be used in the SM5 calculation.

Synopsis

 SOLVNT=WATER

 SOLVNT=GENORG

 SOLVNT='name'

Description

The SOLVNT={WATER,GENORG,'name'} keyword indicates which parameter set will be used in the SM5 calculation. Currently, only the options “SOLVNT=WATER”, “SOLVNT=GENORG” and “SOLVNT='name'” are accepted. (Note that there are no spaces in these keywords, unless in the field 'name' given within quotation marks).

SOLVNT=WATER

Using “SOLVNT=WATER” with the SM5.2R, SM5.2, SMCR, or the SMCR keyword indicates that an aqueous free energy of solvation calculation is requested, and no further keywords are required.

SOLVNT=GENORG

Using the “SOLVNT=GENORG” keyword requests the calculation of a solvation free energy in a general organic solvent which is described by the solvent descriptors specified by the ALPHA=n.n, BETA=n.n, DIELEC=n.n (or EPS=n.n), FACARB=n.n, FEHALO=n.n, GAMMA=n.n, and IOFR=n.n (or REFRACT=n.n) keywords. Each of the seven solvent descriptor keywords and one of the keywords SM5.2R, SM5.2, SM5CR, or SM5C must be used with SOLVNT=GENORG.

SOLVNT='`name`'

Using the “SOLVNT='name'” keyword requests the calculation of a solvation free energy in a specific solvent, where 'name' is replaced by the user with the name of a recognized solvent. Solvent names may be abbreviated as long as they match a single solvent name (i.e. solvent='tolu' is equivalent to solvent='toluene'). Note that the name may contain spaces and must be enclosed within single quotation marks. When the solvent is specified in this manner, none of the seven solvent descriptor keywords may be used. The list of recognized solvent names and their pre-determined descriptors can be found in the AMPAC data file solvent.data.

	Warning
	Use of SOLVNT='`name`' along with any of the seven solvent descriptor keywords (ALPHA=n.n, BETA=n.n, DIELEC=n.n (or EPS=n.n), FACARB=n.n, FEHALO=n.n, GAMMA=n.n, and IOFR=n.n (or REFRACT=n.n)) will cause AMPAC to exit with an error message

Abbreviation:

none

Requires:

SM5.2R, SM5.2, SMCR, or SMCR. SOLVNT=GENORG also requires ALPHA, BETA, DIELEC (or EPS), FACARB, FEHALO, GAMMAn, and IOFR (or REFRACT).

Default value: