[gmx-developers] Energy analysis
hess at kth.se
Wed May 7 16:54:24 CEST 2014
On 05/07/2014 04:47 PM, David van der Spoel wrote:
> On 2014-04-24 21:30, Berk Hess wrote:
>> That is good news. The current code is far too complex to easily
>> understand even the most basic functionality of g_energy.
> Indeed. I got quite far already, just wondering if anyone is still using:
> - the einstein relation for computing the viscosity
> - the free energy estimate code
> or whether I can drop those?
So I would vote for not dropping them.
>> On 04/24/2014 12:29 PM, David van der Spoel wrote:
>>> I would like to work on moving the energy analysis g_energy.c to C++
>>> and to make the code somewhat reusable. For some trajectory analysis
>>> tools this would be handy as well (for instance if you want to extract
>>> the temperature). Before I embark on a lot of coding some quick
>>> feedback would be appreciated. My plan is to
>>> - create directory energyanalysis with code with a simple class
>>> interface for extracting information from .edr (and later on .tng)
>>> - include energy based analyses (now in g_energy) in the class
>>> - make an energy.cpp tool with the command line interface part, but
>>> that calls the underlying class.
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