From: Sindu (sindu_at_serc.res.in)
Date: Wed May 08 2013 - 03:33:15 CDT
Dear Axel,Thank you so much.
On 05/08/13 01:04 PM, Axel Kohlmeyer wrote:
> On Wed, May 8, 2013 at 6:34 AM, Sindu <sindu_at_serc.res.in> wrote:
> > Hi all,
> >
> > Can we determine the bulk properties (like Young's modulus, shear modulus)
> > of polymers using NAMD?
>
> most certainly. however it would require some customization and
> scripting that isn't readily available to do the manipulations
> necessary and collect the information needed for analysis. thus it may
> be easier to do those simulations with an MD code like LAMMPS, which
> has a many helpful features already integrated. different codes (NAMD,
> LAMMPS, Gromacs, Gromos, Amber, CHARMM) put focus on different aspects
> to do what is fundamentally the same thing.
>
> axel.
>
> --
> Dr. Axel Kohlmeyer akohlmey_at_gmail.com http://goo.gl/1wk0
> International Centre for Theoretical Physics, Trieste. Italy.
>
>
>
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