solvation.h File Reference

Provides solvation specific interaction containers which can be added to a tblite_calculator. More...

#include "tblite/macros.h"
#include "tblite/structure.h"
#include "tblite/context.h"
#include "tblite/container.h"

Go to the source code of this file.

Enumerations
enum	tblite_ref_solvation_state { tblite_state_gsolv = 1 , tblite_state_bar1mol = 2 , tblite_state_reference = 3 }
	Reference state enumerator.
enum	tblite_born_kernel { tblite_born_still = 1 , tblite_born_p16 = 2 }
enum	tblite_solvation_param {   tblite_solvation_gbe = 10 , tblite_solvation_alpb_gfn1 = 11 , tblite_solvation_alpb_gfn2 = 12 , tblite_solvation_gb = 20 ,   tblite_solvation_gbsa_gfn1 = 21 , tblite_solvation_gbsa_gfn2 = 22 }

Functions
TBLITE_API_ENTRY tblite_container TBLITE_API_CALL	tblite_new_cpcm_solvation_epsilon (tblite_error error, tblite_structure mol, double eps)
TBLITE_API_ENTRY tblite_container TBLITE_API_CALL	tblite_new_gb_solvation_epsilon (tblite_error error, tblite_structure mol, double eps, int version, int born)
TBLITE_API_ENTRY tblite_container TBLITE_API_CALL	tblite_new_alpb_solvation_solvent (tblite_error error, tblite_structure mol, char *solvent, int version, int refstate)

Detailed Description

Provides solvation specific interaction containers which can be added to a tblite_calculator.

Function Documentation

tblite_new_alpb_solvation_solvent()

TBLITE_API_ENTRY tblite_container TBLITE_API_CALL tblite_new_alpb_solvation_solvent	(	tblite_error	error,
		tblite_structure	mol,
		char *	solvent,
		int	version,
		int	refstate )

Create new ALPB implicit solvation container using internal parameters

Parameters

error	Error handle
mol	Molecular structure data
solvent	Solvent name to be described
version	Parametrization (ALPB(GFN1)=11, ALPB(GFN2)=12, GBSA(GFN1)=21, GBSA(GFN2)=22)
refstate	Reference state of solution (gsolv=1, bar1mol=2, reference=3)

Returns

New interaction container

tblite_new_cpcm_solvation_epsilon()

TBLITE_API_ENTRY tblite_container TBLITE_API_CALL tblite_new_cpcm_solvation_epsilon	(	tblite_error	error,
		tblite_structure	mol,
		double	eps )

Create new CPCM implicit solvation container using internal parameters

Parameters

error	Error handle
mol	Molecular structure data
eps	epsilon value for solvent

Returns

New interaction container

tblite_new_gb_solvation_epsilon()

TBLITE_API_ENTRY tblite_container TBLITE_API_CALL tblite_new_gb_solvation_epsilon	(	tblite_error	error,
		tblite_structure	mol,
		double	eps,
		int	version,
		int	born )

Create new ALPB implicit solvation container using internal parameters

Parameters

error	Error handle
mol	Molecular structure data
eps	epsilon value of solvent
version	type of solvation model to use (ALPB=1, GBSA=0)
born	type of Born kernel to use (Still=1, P16=2)

Returns

New interaction container