Re: [gmx-users] Bug in g_energy for calculating heat capacity?

2009-01-21 Thread David van der Spoel
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

Re: [gmx-users] Bug in g_energy for calculating heat capacity?

2008-12-21 Thread David van der Spoel
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

[gmx-users] Bug in g_energy for calculating heat capacity?

2008-12-20 Thread Zhang Zhigang
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