[gmx-users] Calculation of Cv

Dear all, I have written a FORTRAN 90 code to calculate Cv. Now I want to calculate the Cv of protein. I ran the simulation with energygrps = Protein SOL. So I have separate self and cross terms for all. Which energy terms shall I include in calculation of Cv? Shall I take only the "SR" terms or

Re: [gmx-users] Calculation of Cv

No sir.i want to know whether it is possible to obtain from energies and enthalpy obtained from g_energy? On 31 Aug 2015 19:57, "David van der Spoel" wrote: > On 31/08/15 14:15, Sunil Ghimire wrote: > >> Dear sir, >> Thanks for suggestion.This is the theoritical

Re: [gmx-users] Calculation of Cv

2015-08-31 12:43 GMT-03:00 Sunil Ghimire : > No sir.i want to know whether it is possible to obtain from energies and > enthalpy obtained from g_energy? > The answer was just one google away: http://manual.gromacs.org/programs/gmx-energy.html Still, read about Heat

Re: [gmx-users] Calculation of Cv

On 8/30/15 10:41 PM, Sunil Ghimire wrote: Dear sir, How can we calculate the value of Cv for noble gases? http://hyperphysics.phy-astr.gsu.edu/hbase/kinetic/shegas.html -Justin -- == Justin A. Lemkul, Ph.D. Ruth L. Kirschstein NRSA

Re: [gmx-users] Calculation of Cv

On 31/08/15 14:15, Sunil Ghimire wrote: Dear sir, Thanks for suggestion.This is the theoritical approach.I want to known how can we obtain Cv from the production run done with NVT ensemble? Is it possible to obtain from g_energy ? Have you tried? On 31 Aug 2015 17:18, "Justin Lemkul"

[gmx-users] Calculation of Cv

Dear sir, How can we calculate the value of Cv for noble gases? -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe