subject:"\[gmx\-users\] potential energy ACF"

Re: [gmx-users] potential energy ACF

2008-09-02 Thread David van der Spoel

Vitaly Chaban wrote: Hello, Please give me a hint. Is it possible to calculate an autocorrelation function of interaction energy between some groups in a system using gromacs standard tools? For example, ACF of interaction energy between protein and water. Thanks. g_energy -- David van der

[gmx-users] potential energy ACF

2008-09-02 Thread Vitaly Chaban

Hello, Please give me a hint. Is it possible to calculate an autocorrelation function of interaction energy between some groups in a system using gromacs standard tools? For example, ACF of interaction energy between protein and water. Thanks. -- Vitaly