Re: RBCG-dcd files

From: Peter Freddolino (petefred_at_ks.uiuc.edu)
Date: Tue Sep 21 2010 - 23:42:18 CDT

On 09/21/2010 05:40 PM, dota alexiou wrote:
>
> Hello. I am using the RBCG method with NAMD for studing a
> protein-protein interaction. I want to ask if there is any way to
> convert the CG dcd files into all-atom dcd files,
This is not trivial due to the information loss going from all atom to
CG (really, any given CG snapshot represents an ensemble of all atom
structures), but the cgtools plugin does have a method for going from a
single CG snapshot to an all atom structure which can then be simulated
further.
> & one more questtion: can sb suggest a cutoff distance for this force
> field?I use 12-14.. Thank you!
I would use the values from the relevant paper...

Best,
Peter
>
> *//*
>
>
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