> > Thanks David for replying me. I appreciate your attention to comment on >> the following short inquiries. >> >> 1- g_energy says: >> >> you will need to give the number of constraints per molecule –nconstr and > > for water this is 3. Can you elaborate on how to set this option. When constraints= all-bonds how to set -nconstr for a simlpe alkane for instance? It refers to number of atoms of each molecule on which constraints are applied?
> >> >> 2- Aside from heat capacities, does g_energy report the following >> properties correctly? >> >> Thermal expansion coeff. (NPT): Enthalpy, Vol, Temp >> Isothermal compressibility: Vol, Temp >> Adiabatic bulk modulus: Vol, Temp >> > 3- Since volume appears for calculation of the above properties , does this >> imply ONLY NPT results in these properties? (because in NPT g_energy reports >> "volume"). >> >> 4- For thermal expansion: I read one of your earlier messages saying that >> enthalpy = Etot(total energy) +pv, [where Etot is potential+kinetic (in >> g_energy list)] >> > and for pv , take ref_p and not measure p (that g_energy reports). If the system is equilibrated to ref_p, then why not taking pv from g_energy? you mean product of pv that g_energy gives is not correct? >> Many thanks for you time! >> Best, >> >>
-- gmx-users mailing list [email protected] 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 [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
