Ignore:
Timestamp:
Sep 9, 2008, 8:37:07 AM (17 years ago)
Author:
Frederik Heber <heber@…>
Children:
8e52aa
Parents:
ec4e84
Message:

new function: molecule::OutputTemperatureFromTrajectories() stores velocities as temperature

In order to use VibrAlyzer we need a temperature file, which we don't have anymore as we do the M
D in molecuilder now. Hence, there is a new command line switch (-L) and a menu item in MeasureAt
oms() in order to print temperature or to store it to a given file.

File:
1 edited

Legend:

Unmodified
Added
Removed

  • molecuilder/src/defs.hpp

    rec4e84 r79cd79  
    1515#define AtomicLengthToAngstroem  0.52917721 //!< conversion factor from atomic length/bohrradius to angstroem
    1616#define BONDTHRESHOLD 0.5   //!< CSD threshold in bond check which is the width of the interval whose center is the sum of the covalent radii
    17 
     17#define AtomicEnergyToKelvin 315774.67  //!< conversion factor from atomic energy to kelvin via boltzmann factor
    1818#define VERSIONSTRING "v1.0"
    1919
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