[gmx-developers] More than one settle type

[Emanuel Birru]

Hi,

 

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 following

"Fatal error:

More than one settle type.

Suggestion: change the least use settle constraints into 3 normal
constraints."

 

You can get the minimization mdp (em1 and em2) files and my solute itp
file (sol) at the following link.

http://hydra.pharm.monash.edu.au/md_project/em1.txt

http://hydra.pharm.monash.edu.au/md_project/em2.txt

http://hydra.pharm.monash.edu.au/md_project/sol.txt

 

Could any one suggest a solution please.

 

Cheers,

Emanuel

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-developers/attachments/20101015/29b96409/attachment.html>