Aw: [gmx-users] Re: how is the pulling force measured

[lloyd riggs]

I appologise, I meant defined at the same time without complaining, not just either direction.

 

Gesendet: Montag, 29. April 2013 um 22:23 Uhr
Von: "lloyd riggs" <lloyd.ri...@gmx.ch>
An: "S. Watkins" <gmx-users@gromacs.org>
Betreff: Aw: [gmx-users] Re: how is the pulling force measured

 

 

Dear All,

Doing a water/temp energy minimization just for a figure with a large molecule that has several connected parts, I ran into a bizzar question.

So I found its possible by accident to define improper dihedrails forwards and backwards without gromacs complaining, such as atom 1 2 3 4 and 4 3 2 1.  My question is, if your topology has this, does it affect the calculations (angle energy or other)?

 

Stephan Watkins

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