[gmx-users] Re: 1-4 interaction energies in g_energy
Mark.Abraham at anu.edu.au
Fri Dec 4 10:44:48 CET 2009
Vitaly V. Chaban wrote:
>>> Please suggest why is the reason that 1-4 term is not displayed (to be
>>> selected for calculation) in the g_energy utility? I have two kinds of
>>> objects (with 25 and 5 atoms) in my system - with "nexcl" equal to 3
>>> and 2. I guess the 1-4 term may not be displayed if there is no 1-4
>>> interactions but in this system they are evidently present.
>>> What the problem can be here?
>> Hard to say - we can't see your topologies or even know what your
>> objects are. You may have some manual exclusions or some such.
> What do you mean saying "manual exclusions"? I have no energy
> exclusions defined in grompp.mdp. Is there any place to make them?
See second para of 5.4
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