[gmx-users] Free energy pertubation
Pedro Alexandre Lapido Loureiro
paloureiro at biof.ufrj.br
Tue Aug 20 16:00:19 CEST 2002
Hi Alessandra,
> So in your *ipt file you have something like this :
>
> ; nr type resnr residue atom cgnr charge mass typeB
> chargeB massB
> 1 DUM 1 dum C65 10 0.0 12.011 C 0.000
> 12.011
>
>
> where DUM is an atom with zero LJ/charge parameters
>
> and
> does it work?
Yes, it looks and no it does not work.
To begin with I am using the ffgmx forcefield, and so I used the MW atom.
Grompp complains there are no bond and angle definitions for this atom (I
created a molecule containing only MW atoms).
Ok, I can bypass this warnings by increasing the -maxwarn parameter (grompp)
But then it stops saying multiplicities cannot be perturbed.
What should I do now?
Cheers.
--
Pedro Alexandre Lapido Loureiro
Laboratório de Física Biológica
Instituto de Biofísica
UFRJ
Brasil
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