From: kanchi subbarao rao (ksubbu85_at_gmail.com)
Date: Mon Nov 21 2011 - 09:52:36 CST
ok thank you Fangqiang Zhu
I Dont know problem. but when i did minimization in water environment it
is giving negative.but in vacuum it is giving positive.
On Mon, Nov 21, 2011 at 8:42 PM, <fzhu_at_wag.caltech.edu> wrote:
> The parameter file in the tutorial was taken from the standard Charmm
> force field files. Other than those described in the tutorial, I don't
> think we changed anything.
> On Mon, 21 Nov 2011, kanchi subbarao rao wrote:
> > hi ,
> > I am doing graaphine and lipid bilayer simulation in namd by using
> > charmm force field.
> > I used the parameter file .which is used in carbon nano tube
> > tutorial.But while in minimization I am getting non-bonding interaction
> > energy dominating (VDW and BOUND) ,it makes total energy positive.I found
> > no bad contact in my structure. could you suggest me the parameters of
> > carbon (cnt) which you changed in your parameter file in charmm force
> > filed.
> > regards
> > subbarao kachi
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