[gmx-users] pair types in FEP calculations

Mark Abraham mark.abraham at anu.edu.au
Tue Aug 2 14:57:20 CEST 2011

On 02/08/11, Marcelino Arciniega Castro  <macastro at mytum.de> wrote:
> Hi there,
> Could someone please help to understand the use of function types 3 and 2 in the 
> [pairtypes ] directive in the topology file?
> I am trying to used it in a free energy calculation but the gromacs manual-4.5.4 in the
> page 112 is kind of confusing.

That text mentions a bunch of sub-cases. Without knowing what you want to achieve and what you find unclear, it's hard to offer any help.

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