QMGrpCalcMsg Class Reference

List of all members.

Public Attributes

int timestep
int grpIndx
int peIter
int numQMAtoms
int numAllAtoms
int numRealPntChrgs
int numAllPntChrgs
Real charge
Real multiplicity
BigReal constants
bool secProcOn
bool prepProcOn
bool PMEOn
bool switching
int switchType
Real cutoff
Real swdist
int pcScheme
BigReal PMEEwaldCoefficient
int qmAtmChrgMode
char baseDir [256]
char execPath [256]
char secProc [256]
char prepProc [256]
QMAtomDatadata
char * configLines

Detailed Description

Definition at line 318 of file ComputeQM.C.


Member Data Documentation

Definition at line 327 of file ComputeQM.C.

Referenced by ComputeQMMgr::calcORCA(), and ComputeQMMgr::recvPntChrg().

Definition at line 334 of file ComputeQM.C.

Referenced by ComputeQMMgr::recvPntChrg().

Definition at line 327 of file ComputeQM.C.

Referenced by ComputeQMMgr::calcORCA(), and ComputeQMMgr::recvPntChrg().

Definition at line 335 of file ComputeQM.C.

Referenced by ComputeQMMgr::recvPntChrg().

Definition at line 322 of file ComputeQM.C.

Referenced by ComputeQMMgr::recvPntChrg().

Definition at line 334 of file ComputeQM.C.

Referenced by ComputeQMMgr::recvPntChrg().

Definition at line 333 of file ComputeQM.C.

Referenced by ComputeQMMgr::recvPntChrg().


The documentation for this class was generated from the following file:

Generated on 21 Sep 2020 for NAMD by  doxygen 1.6.1