ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/trunk/OOPSE/libmdtools/ExtendedSystem.cpp
(Generate patch)

Comparing trunk/OOPSE/libmdtools/ExtendedSystem.cpp (file contents):
Revision 466 by gezelter, Mon Apr 7 14:30:36 2003 UTC vs.
Revision 471 by gezelter, Mon Apr 7 20:51:59 2003 UTC

# Line 33 | Line 33 | void ExtendedSystem::NoseHooverNVT( double dt, double
33                                          // amu*Ang^2*fs^-2/K
34    DirectionalAtom* dAtom;    
35  
36 –
36    ke_temp = ke * e_convert;
37    NkBT = (double)ndf * kB * targetTemp;
38  
# Line 41 | Line 40 | void ExtendedSystem::NoseHooverNVT( double dt, double
40    // qmass is set in the parameter file
41  
42    zeta += dt * ( (ke_temp*2.0 - NkBT) / qmass );
43 +  std::cerr << "ke_temp = " << ke_temp << "\n";
44 +
45    zetaScale = zeta * dt;
46 +  
47  
48 +
49    // perform thermostat scaling on linear velocities and angular momentum
50    for(i = 0; i < nAtoms; i++){
51      

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines