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 , tblite_solvation_ddcosmo = 100 , tblite_solvation_ddcpcm = 101 ,   tblite_solvation_ddpcm = 200 }

Functions
TBLITE_API_ENTRY tblite_container TBLITE_API_CALL	tblite_new_ddx_solvation_epsilon (tblite_error error, tblite_structure mol, double eps, enum tblite_solvation_param model)
TBLITE_API_ENTRY tblite_container TBLITE_API_CALL	tblite_new_ddx_solvation_solvent (tblite_error error, tblite_structure mol, char *solvent, enum tblite_solvation_param model)
TBLITE_API_ENTRY tblite_container TBLITE_API_CALL	tblite_new_gb_solvation_epsilon (tblite_error error, tblite_structure mol, double eps, enum tblite_solvation_param version, enum tblite_born_kernel born)
TBLITE_API_ENTRY tblite_container TBLITE_API_CALL	tblite_new_alpb_solvation_solvent (tblite_error error, tblite_structure mol, char *solvent, enum tblite_solvation_param version, enum tblite_ref_solvation_state 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,
		enum tblite_solvation_param	version,
		enum tblite_ref_solvation_state	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_ddx_solvation_epsilon()

TBLITE_API_ENTRY tblite_container TBLITE_API_CALL tblite_new_ddx_solvation_epsilon	(	tblite_error	error,
		tblite_structure	mol,
		double	eps,
		enum tblite_solvation_param	model )

Create new ddx implicit solvation container using internal parameters

Parameters

error	Error handle
mol	Molecular structure data
eps	epsilon value for solvent
model	type of solvation model to use (COSMO=100, CPCM=101, PCM=200)

Returns

New interaction container

tblite_new_ddx_solvation_solvent()

TBLITE_API_ENTRY tblite_container TBLITE_API_CALL tblite_new_ddx_solvation_solvent	(	tblite_error	error,
		tblite_structure	mol,
		char *	solvent,
		enum tblite_solvation_param	model )

Create new ddx implicit solvation container using internal parameters

Parameters

error	Error handle
mol	Molecular structure data
solvent	Solvent name to be described
model	type of solvation model to use (COSMO=100, CPCM=101, PCM=200)

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,
		enum tblite_solvation_param	version,
		enum tblite_born_kernel	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