[gmx-developers] Single Point Energy Calculation

[Erik Lindahl]

Hi,

On Jul 15, 2009, at 5:41 AM, Mark Abraham wrote:

> Ilya Chorny wrote:
>> I am going to be testing alternative loop conformations and want to  
>> know the energy of each conformation.

If they have the same sequence (read: same atoms->same topology) this  
should be quite straightforward. Have a look in src/mdlib/minimize.c  
where we have a wrapper routine to calculate "the" energy of a  
conformation!

Cheers,

Erik