<br><div class="gmail_quote"><blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div class="im"><blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
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>From g_energy -h:<br>
<br>
Some fluctuation-dependent properties can be calculated provided the correct<br>
energy terms are selected. The following properties will be computed:<br>
Property Energy terms needed<br>
---------------------------------------------------<br>
Heat capacity Cp (NPT sims): Enthalpy, Temp<br>
Heat capacity Cv (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>
<br></blockquote><div>Hello,<br><br>Thanks for the useful information.<br><br>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?<br>
<br> 2- To get the enthalpy in NPT run: one needs to substract pv (listed in g_energy) from 'potential' (in g_energy terms)?<br><br>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?<br>
<br>I appreciate your help.<br>Best,<br>moeed<br></div><blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
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Regards,<br>
Thomas<br>
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<br>
-- <br>
David van der Spoel, Ph.D., Professor of Biology<br>
Dept. of Cell & Molec. Biol., Uppsala University.<br>
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.<br>
<a href="mailto:spoel@xray.bmc.uu.se" target="_blank">spoel@xray.bmc.uu.se</a> <a href="http://folding.bmc.uu.se" target="_blank">http://folding.bmc.uu.se</a><div><div></div><div class="h5"><br>
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