[gmx-users] energy group tables

[Chandan Choudhury]

On Mon, Nov 25, 2013 at 11:22 PM, Humberto Saint-Martin
<xibastmp at gmail.com>wrote:

> Hi, Chandan,
>
> Within the *.mdp file you have to write the pairs without hyphens.
> Following
> your example, if you
> specify
>
> energygrps = A B C
>
> then the tables should be declared as folows:
>
> energygrp_table = A A A B A C B C C C
>

Does the order of declaration matters? If I define like this :
energygrp_table          = A A B B C C A B A C B C
Is this correct?

If the order doesnot matter, then Gromacs should be able to take care of
non-bonded interactions between the energy groups.


> Needless to say, the corresponding tables should be present in the
> directory:
>
> table_A_A.xvg
> table_A_B.xvg
> table_A_C.xvg
> table_B_C.xvg
> table_C_C.xvg
>

 I do have the corresponding tables.

>
> Hopefully this helps.
>
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