acpype.topol.Topology_14

class acpype.topol.Topology_14

Bases: object

Amber topology abstraction for non-uniform 1-4 scale factors.

__init__() → None

Methods

__init__()
hasNondefault14()	Check non-uniform 1-4 scale factor.
p7_array_read(buff, flag_string)	Convert AMBER topology data to python array.
patch_gmx_topol14(gmx_init_top)	Patch GMX topology file for non-uniform 1-4 scale factor.
print_gmx_pairs()	Generate non-bonded pairs list.
read_amber_topology(buff)	Read AMBER topology file.
skipline(buff, index)	skip line.

hasNondefault14()

Check non-uniform 1-4 scale factor.

p7_array_read(buff, flag_string)

Convert AMBER topology data to python array.

patch_gmx_topol14(gmx_init_top)

Patch GMX topology file for non-uniform 1-4 scale factor.

print_gmx_pairs()

Generate non-bonded pairs list.

read_amber_topology(buff)

Read AMBER topology file.

static skipline(buff, index)

skip line.