[ViewVC] Diff of: group/trunk/mdtools/md

Comparing:
branches/mmeineke/mdtools/md_code/Thermo.cpp (file contents), Revision 10 by mmeineke, Tue Jul 9 18:40:59 2002 UTC vs.
trunk/mdtools/md_code/Thermo.cpp (file contents), Revision 117 by mmeineke, Tue Sep 24 22:10:55 2002 UTC

#	Line 83 \| Line 83 \| double Thermo::getTemperature(){
83
84		double Thermo::getTemperature(){
85
86	<	const double kb = 1.88E-3; // boltzman's constant in kcal/(mol K)
86	>	const double kb = 1.9872179E-3; // boltzman's constant in kcal/(mol K)
87		double temperature;
88
89		int ndf = 3 * entry_plug->n_atoms + 3 * entry_plug->n_oriented
#	Line 95 \| Line 95 \| double Thermo::getPressure(){
95
96		double Thermo::getPressure(){
97
98	<	const double conv_Pa_atm = 9.901E-6; // convert Pa -> atm
99	<	const double conv_internal_Pa = 1.661E-7; //convert amu/(fs^2 A) -> Pa
100	<	const double conv_A_m = 1.0E-10; //convert A -> m
98	>	// const double conv_Pa_atm = 9.901E-6; // convert Pa -> atm
99	>	// const double conv_internal_Pa = 1.661E-7; //convert amu/(fs^2 A) -> Pa
100	>	// const double conv_A_m = 1.0E-10; //convert A -> m
101
102		return 0.0;
103		}

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