[gmx-users] free energy perturbation : how to ?
A.Villa at chem.rug.nl
Thu Jun 6 10:26:22 CEST 2002
> [ atoms ]
> ; nr type resnr residue atom cgnr charge type B charge
> 1 OW 1 SOL OW 1 -0.82 OW 0.1
> 2 HW 1 SOL HW1 1 0.41 HW 0.1
> 3 HW 1 SOL HW2 1 0.41 HW 0.1
The mass could be also perturbated, see pag 99 of the manual3.0.
With the topol.top, that you built up, you are trying to annihilate all
the water molecule and not one as I understond you want.
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