[gmx-users] bad box error

[Justin Lemkul]

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

-- 
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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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