> >> From g_energy -h: > > Some fluctuation-dependent properties can be calculated provided the > correct > energy terms are selected. The following properties will be computed: > Property Energy terms needed > --------------------------------------------------- > Heat capacity Cp (NPT sims): Enthalpy, Temp > Heat capacity Cv (NVT sims): Etot, Temp > Thermal expansion coeff. (NPT): Enthalpy, Vol, Temp > Isothermal compressibility: Vol, Temp > Adiabatic bulk modulus: Vol, Temp > --------------------------------------------------- > > Hello,
Thanks for the useful information. 1- Can you please tell me if Etot is the very Upot in the equations stated in "g_energy -h" and also 'potential' in the list of g_energy terms? I mean is 'potential"=internal energy? 2- To get the enthalpy in NPT run: one needs to substract pv (listed in g_energy) from 'potential' (in g_energy terms)? 3- Since gromacs gives units in mol of systems, divinding by no. of molecules (g_energy -nmol ) should give values per mole of molecules. Now I am wondering for multicomponent system how -nmol should be set? Say there are 2 A, 50 B and 1000 C molecules? Is gromcas able to calculate mixture properties? I appreciate your help. Best, moeed > > > Regards, >> Thomas >> > > > -- > David van der Spoel, Ph.D., Professor of Biology > Dept. of Cell & Molec. Biol., Uppsala University. > Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. > sp...@xray.bmc.uu.se http://folding.bmc.uu.se > > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > Please don't post (un)subscribe requests to the list. Use the www interface > or send it to gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >
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