[gmx-developers] Energy analysis

[Berk Hess]

On 05/07/2014 04:47 PM, David van der Spoel wrote:
> On 2014-04-24 21:30, Berk Hess wrote:
>> Hi,
>>
>> 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
yes
> - the free energy estimate code
yes
>
> or whether I can drop those?
So I would vote for not dropping them.

Berk
>
>>
>> Cheers,
>>
>> Berk
>>
>> On 04/24/2014 12:29 PM, David van der Spoel wrote:
>>> Hi,
>>>
>>> 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) 
>>> files
>>>
>>> - 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.
>>>
>>> Comments?
>>
>
>