Re: [gmx-users] RE: heat capacity etc. (Thomas Koller)

2011-03-12 Thread David van der Spoel
On 2011-03-12 14.00, Thomas Koller wrote: I dont know exactly what you mean. Here you can see my output data: Energy AverageRMSDFluct. Drift Tot-Drift --- Potential -48.849

[gmx-users] RE: heat capacity etc. (Thomas Koller)

2011-03-12 Thread Thomas Koller
I dont know exactly what you mean. Here you can see my output data: Energy AverageRMSDFluct. Drift Tot-Drift --- Potential -48.8499 1.82144 1.81841 -0.00781553 -0.3638 Kin

Re: [gmx-users] RE: heat capacity etc. (Thomas Koller)

2011-03-12 Thread David van der Spoel
On 2011-03-12 07.52, Thomas Koller wrote: Thanks, the equation for the heat capacity is: c(P) = delta(H(average))/delta(T(average)) So do it have to take the fluctuations (which are listed with g_energy) of U(tot) and pV as well as of T to calculate c(P)? The problem is the delta. The same i

[gmx-users] RE: heat capacity etc. (Thomas Koller)

2011-03-11 Thread Thomas Koller
Thanks, the equation for the heat capacity is: c(P) = delta(H(average))/delta(T(average)) So do it have to take the fluctuations (which are listed with g_energy) of U(tot) and pV as well as of T to calculate c(P)? The problem is the delta. The same is with the thermal compressibility: a(P) =

Re: [gmx-users] RE: heat capacity etc.

2011-03-11 Thread David van der Spoel
On 2011-03-11 19.53, Thomas Koller wrote: I have version 4.0.5 and there is no enthalpy in the g_energy tool. Do you see a chance to calculate the isobaric heat capacity as well as the thermal compressibility, which is also not shown? Thomas Then you have to compute the enthalpy yourself by su

[gmx-users] RE: heat capacity etc.

2011-03-11 Thread Thomas Koller
I have version 4.0.5 and there is no enthalpy in the g_energy tool. Do you see a chance to calculate the isobaric heat capacity as well as the thermal compressibility, which is also not shown? Thomas -- Schon gehört? GMX hat einen genialen Phishing-Filter in die Toolbar eingebaut! http://www.gm

Re: [gmx-users] Re: heat capacity etc. (David van der Spoel)

2011-03-11 Thread David van der Spoel
On 2011-03-11 12.05, Thomas Koller wrote: You mean that I take the fluctuations of enthalpy (= total energy and PV) and fluctuations of temperature and make simply the ratio to get c(P)? Thomas Did you try what I suggested? g_energy prints all the properties you requested. You need gmx 4.5 to

[gmx-users] Re: heat capacity etc. (David van der Spoel)

2011-03-11 Thread Thomas Koller
You mean that I take the fluctuations of enthalpy (= total energy and PV) and fluctuations of temperature and make simply the ratio to get c(P)? Thomas -- Schon gehört? GMX hat einen genialen Phishing-Filter in die Toolbar eingebaut! http://www.gmx.net/de/go/toolbar -- gmx-users mailing list

[gmx-users] RE: heat capacity etc.

2011-03-09 Thread Thomas Koller
Hello, i) I use a NPT ensemble and the tool g_energy to extract the heat capacity. Nose-Hoover thermostat and Parrinello-Rahman barostat are used. Why do I get always c(V)? ii) When I use the tool g_energy -vis, I get the thermal compressibility, the adiabatic bulk modulus, but not the therma

[gmx-users] RE: heat capacity etc.

2011-03-09 Thread Thomas Koller
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