Re: [AMBER] How to Calculate Energy

From: Brian Radak <radak004.umn.edu>
Date: Fri, 2 Aug 2013 16:12:41 -0400

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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> 



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Received on Fri Aug 02 2013 - 13:30:02 PDT
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