bjorn.sat...@ift.uib.no wrote:
On Sunday 21. December 2008 10.28.19 David van der Spoel wrote:
Zhang Zhigang wrote:
> Hi, all,
> Actually I think others have also noticed this "bug": g_energy
> often generate incorrect heat capacity. When I checked the source
code
> of gmx_energy.c, I fo
Zhang Zhigang wrote:
Hi, all,
Actually I think others have also noticed this "bug": g_energy
often generate incorrect heat capacity. When I checked the source code
of gmx_energy.c, I found the calculation of heat capacity is only
related with the fluctuation of temperature, which is actu
Hi, all,
Actually I think others have also noticed this "bug": g_energy often
generate incorrect heat capacity. When I checked the source code of
gmx_energy.c, I found the calculation of heat capacity is only related with
the fluctuation of temperature, which is actually the algorithm for NVE
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