Hi Brian,
Got it. Thanks.
---indrajit
---------------------------------------------------------------------
Indrajit Deb
Kolkata, India.
Mob: +919239202278
On Sat, Aug 3, 2013 at 1:42 AM, Brian Radak <radak004.umn.edu> wrote:
> Hi Indrajit,
>
> Two easy ways are to perform either MD or a minimization with 0 steps
> (imin=0/nstlim=0 or imin=1/maxcyc=0, respectively).
>
> Regards,
> Brian
>
>
> On Fri, Aug 2, 2013 at 3:18 PM, Indrajit Deb <biky2004indra.gmail.com
> >wrote:
>
> > Dear AMBER users,
> >
> > Is there any single command to calculate energy of a Gaussian optimized
> > geometry saved in pdb format ? I have prepared the prmtop and inpcrd
> files
> > using tleap.
> >
> > --indrajit
> >
> >
> >
> >
> > ---------------------------------------------------------------------
> > Indrajit Deb
> > Kolkata, India.
> > Mob: +919239202278
> > _______________________________________________
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> >
>
>
>
> --
> ================================ Current Address =======================
> Brian Radak : BioMaPS
> Institute for Quantitative Biology
> PhD candidate - York Research Group : Rutgers, The State
> University of New Jersey
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Received on Fri Aug 02 2013 - 14:30:02 PDT
