"Some fluctuation-dependent properties can be calculated provided",
"the correct energy terms are selected, and that the command line option",
"[TT]-fluct_props[tt] is given. The following properties",
- "will be computed:[BR]",
- "Property Energy terms needed[BR]",
- "---------------------------------------------------[BR]",
- "Heat capacity C[SUB]p[sub] (NPT sims): Enthalpy, Temp [BR]",
- "Heat capacity C[SUB]v[sub] (NVT sims): Etot, Temp [BR]",
- "Thermal expansion coeff. (NPT): Enthalpy, Vol, Temp[BR]",
- "Isothermal compressibility: Vol, Temp [BR]",
- "Adiabatic bulk modulus: Vol, Temp [BR]",
- "---------------------------------------------------[BR]",
+ "will be computed:",
+ "",
+ "=============================== ===================",
+ "Property Energy terms needed",
+ "=============================== ===================",
+ "Heat capacity C[SUB]p[sub] (NPT sims): Enthalpy, Temp",
+ "Heat capacity C[SUB]v[sub] (NVT sims): Etot, Temp",
+ "Thermal expansion coeff. (NPT): Enthalpy, Vol, Temp",
+ "Isothermal compressibility: Vol, Temp",
+ "Adiabatic bulk modulus: Vol, Temp",
+ "=============================== ===================",
+ "",
"You always need to set the number of molecules [TT]-nmol[tt].",
"The C[SUB]p[sub]/C[SUB]v[sub] computations do [BB]not[bb] include any corrections",
"for quantum effects. Use the [gmx-dos] program if you need that (and you do).[PAR]"