[gmx-users] non-integral charge on my modeled protein structure
Mark.Abraham at anu.edu.au
Sat Apr 10 09:15:20 CEST 2010
On 10/04/2010 5:06 PM, sonali dhindwal wrote:
> Sorry to bother you again but can you please help me in knowing
The ends of polymers often need special treatment. Go and see what
you've chosen and what makes sense to choose.
> I think total charge (i.e, cumulative) is wriiten at the last
> residue of a protein in [atoms] part of a .top file. that is what i have
> pasted in my previous mail.
Sure, and I pointed out some useful characteristics last time.
> and Mg is in my protein, that is why it is there in topology file. am i
> doing something wrong in that ?
Maybe. Only you know what you're trying to do... If you haven't done it
right, though, it's one way to end up with non-integral charges.
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