[gmx-users] unable to run energy minimization on short peptide

Luca Mollica mollica.luca at hsr.it
Thu Jan 27 16:04:14 CET 2005


according to the error you got during mdp file complation,
it seems that the box has not been properely built or, for example, you 
have not built it at all or successfully.
The error message displayed indicates that the electrostatic parameters 
are not consistent with the box dimensions: so, please try other 
dimensions for the box, and you will fastly be successfull in preparing 
your box for simulations, i.e., use -c and -d 2 flags with the command 
editconf. These could be fine.



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