[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

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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 Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell  Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:  +46184714205. Fax: +4618511755.
[EMAIL PROTECTED]   [EMAIL PROTECTED]   http://folding.bmc.uu.se
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