[gmx-users] Error on Box Length when adding ions (gromacs 4.5.3/Charmm27/Tip3p)

Justin A. Lemkul jalemkul at vt.edu
Wed Nov 17 19:09:32 CET 2010

X Rules wrote:
> I am having problems with grompp with my system.
> I am using Gromacs 4.5.3
> FF  = Charmm27 beta
> WT = TIP3P (recommended and its claimed its not too different than 
> Charmms TIP3P)
> during minimization with pbc, I get the error about box length being 
> small if I add neutralizing ions (I do not get this error in just 
> water+protein system).

Providing your actual sequence of commands, .mdp file(s), and the actual 
(quoted) error message is the only way to diagnose what's going on.

> Also I have tried increasing my box length upto a cube of 40 Angstroms 
> and still get the error ( I have a tiny 50 residue protein).
> IS IT A BUG or I am doing something wrong.

You're probably doing something wrong, but it's impossible to say what.  Please 
provide more detail.


> I can add more information if needed.
> Thanks,


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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