Hi Dan!
Could you please suggest the best way to calculate B-factors for backbone
and sidechain (excluding hydrogens) using atomicfluct in ptraj?
I have already tried the following command in vain :
atomicfluct out <file> .CA byatom bfactor
atomicfluct out <file> .C,CA,N,O byres bfactor
Thanks
Po
On Thu, Jun 16, 2011 at 8:14 PM, Daniel Roe <daniel.r.roe.gmail.com> wrote:
> Hi,
>
> There is not yet an option to do this in cpptraj - it's on my list of
> things to eventually add by the next release of AT (I hope!).
>
> -Dan
>
> On Thu, Jun 16, 2011 at 4:26 AM, Xiao Chen <chen.xiao.po.gmail.com> wrote:
> > Hi All,
> >
> > Is there a way of calculating B-factors using cpptraj (an analog to
> > atomicfluct in ptraj) ??
> >
> > Thanks ,
> >
> > Po
> >
> > On Wed, Jun 15, 2011 at 12:58 PM, Xiao Chen <chen.xiao.po.gmail.com>
> wrote:
> >
> >> Is there a way of calculating B-factors using cpptraj (an analog in
> >> atomicfluct in ptraj) ??
> >>
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Received on Fri Jun 17 2011 - 03:00:04 PDT
