Classes
class	BackedUpDict

class	FF
	Force field class. More...

Functions
def	determine_fftype (ffname, verbose=False)
	Determine the type of a force field file. More...

def	rs_override (rsfactors, termtype, Temperature=298.15)
	This function takes in a dictionary (rsfactors) and a string (termtype). More...

Variables
	logger = getLogger(__name__)

dictionary	FF_Extensions

dictionary	FF_IOModules

Function Documentation

◆ determine_fftype()

def src.forcefield.determine_fftype	(	ffname,
		verbose = `False`
	)

Determine the type of a force field file.

It is possible to specify the file type explicitly in the input file using the syntax 'force_field.ext:type'. Otherwise this function will try to determine the force field type by extension.

Definition at line 156 of file forcefield.py.

◆ rs_override()

def src.forcefield.rs_override	(	rsfactors,
		termtype,
		Temperature = `298.15`
	)

This function takes in a dictionary (rsfactors) and a string (termtype).

If termtype matches any of the strings below, rsfactors[termtype] is assigned to one of the numbers below.

This is LPW's attempt to simplify the rescaling factors.

Parameters

[out]	rsfactors	The computed rescaling factor.
[in]	termtype	The interaction type (corresponding to a physical unit)
[in]	Temperature	The temperature for computing the kT energy scale

Definition at line 1584 of file forcefield.py.

Variable Documentation

◆ FF_Extensions

dictionary src.forcefield.FF_Extensions

Initial value:

 =  {"itp" : "gmx",
                  "top" : "gmx",
                  "in"  : "qchem",
                  "prm" : "tinker",
                  "gen" : "custom",
                  "xml" : "openmm",
                  "offxml" : "smirnoff",
                  "frcmod" : "frcmod",
                  "mol2" : "mol2",
                  "gbs"  : "gbs",
                  "grid" : "grid"
                  }

Definition at line 125 of file forcefield.py.

◆ FF_IOModules

dictionary src.forcefield.FF_IOModules

Initial value:

 =  {"gmx": gmxio.ITP_Reader ,
                 "qchem": qchemio.QCIn_Reader ,
                 "tinker": tinkerio.Tinker_Reader ,
                 "custom": custom_io.Gen_Reader ,
                 "openmm" : openmmio.OpenMM_Reader,
                 "smirnoff" : smirnoffio.SMIRNOFF_Reader,
                 "frcmod" : amberio.FrcMod_Reader,
                 "mol2" : amberio.Mol2_Reader,
                 "gbs" : psi4io.GBS_Reader,
                 "grid" : psi4io.Grid_Reader
                 }

Definition at line 139 of file forcefield.py.

◆ logger

src.forcefield.logger = getLogger(__name__)

Definition at line 118 of file forcefield.py.

Classes

Functions