AddNTerHs.c

int AddNTerHs(PDB **ppdb, BOOL Charmm)

Input/Output

PDB **pdb Pointer to pointer to PDB linked list

Inputs

BOOL Charmm Do Charmm style Nter

Returns

int Number of hydrogens added

Description

Adds hydrogens onto the N-termini

Created: 23.08.94 Last Modified: 23.08.94

static PDB *KillNTerH(PDB *pdb)

Input/Output

PDB *pdb PDB linked list

Returns

PDB * New start of linked list

Description

Remove the backbone hydrogen from Nter residue

Created: 23.08.94 Last Modified: 23.08.94

static int doAddGromosNTer(PDB **ppdb, PDB *nter)

Input/Output

PDB **pdb Pointer to pointer to PDB linked list

Inputs

PDB *nter Pointer to an N-terminus

Returns

int Number of Hs added (0 if error)

Description

Does the actual work of adding the hydrogens onto an N terminus

Created: 23.08.94 Last Modified: 05.10.94

static int doAddCharmmNTer(PDB **ppdb, PDB *nter)

Input/Output

PDB **pdb Pointer to pointer to PDB linked list

Inputs

PDB *nter Pointer to an N-terminus

Returns

int Number of Hs added (0 if error)

Description

Does the actual work of adding the hydrogens onto an N terminus

Created: 23.08.94 Last Modified: 05.10.94