[gmx-users] pair types in FEP calculations

Marcelino Arciniega Castro macastro at mytum.de
Tue Aug 2 14:27:17 CEST 2011

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.
Thanks in advance,

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