[gmx-developers] More than one settle type
Mark.Abraham at anu.edu.au
Fri Oct 15 03:19:37 CEST 2010
On 15/10/2010 11:04 AM, Emanuel Birru wrote:
> I am about to calculate partition coefficient of a water molecule
> using gromacs 4.0.7 . To do the calculation I used spc water model as
> a solvent and as a solute, I just changed the solute's residue name
> and use the same itp file as the spc.itp of gromacs with the name
> sol.itp. I can manage to put them in a box as a solute and solvent,
> but the problem arise when I start doing minimization. I tried to
> minimised using L-BFGS and steep. The error message that I got is the
> "Fatal error:
> More than one settle type.
> Suggestion: change the least use settle constraints into 3 normal
> You can get the minimization mdp (em1 and em2) files and my solute itp
> file (sol) at the following link.
> Could any one suggest a solution please.
Why do you need to change the residue name? If all you're doing is
changing a label, and that introduces a problem, then why introduce a
label? The atom indices should serve as a label.
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