[gmx-developers] gmx util. / epot calculation

Erik Lindahl lindahl at stanford.edu
Fri Mar 7 00:09:04 CET 2003

On Thursday, Mar 6, 2003, at 13:09 US/Pacific, DaJustice1 at aol.com wrote:

> Dear Developers,
> I am hacking a utility program for gmx and I need to do potential 
> energy calculations in it.  I have been searching through the code, 
> and so far I cannot find the proper functions.  Please point me in the 
> right direction.
> Thank you ahead of time,
> David
Hi David,

We're working on implementing a simple interface for this, but in the 
mean time you can have a look at how it is done in src/tools/calcpot.c



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