[gmx-users] bad box error

Justin Lemkul jalemkul at vt.edu
Tue Jan 29 22:05:58 CET 2013

On 1/29/13 4:04 PM, amna khan wrote:
> yes i have following this tutorial , the only difference i made is that i
> didn't change the charges for ligand file.
> it seems it is necessary to do this ?

Absolutely.  I have never seen a PRODRG topology that was correct without 
modification, even for the simplest molecules.



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


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