AMBER Archive (2008)

Subject: RE: AMBER: printing dipoles in Amber10 (and earlier)

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Fri May 02 2008 - 16:16:08 CDT

Hi Piotr,

See if the following works / makes sense:

Initial Minimisation of WATERBOX tip3p ff99
 &cntrl
   imin=1,
   maxcyc = 1000,
   ncyc = 500,
   ntb = 1,
   ntr = 0,
   cut = 10
 /
 &dipoles
Group1 - a single water molecule
RES 1
END
Group2 - A selection of 2000 H2O mols from bulk
RES 2 2000
END
END
 /

All the best
Ross

> -----Original Message-----
> From: owner-amber_at_scripps.edu [mailto:owner-amber_at_scripps.edu] On Behalf
> Of Piotr Cieplak
> Sent: Friday, May 02, 2008 1:30 PM
> To: amber_at_scripps.edu
> Subject: AMBER: printing dipoles in Amber10 (and earlier)
>
> Does anyone have working example of input file for sander
> that enables printing dipole moments (polar/nonpolarizable cases)?
> That enigmatic description on page 40 of Amber10 manual does not explain
> or help with that.
> Thanks
> Piotr
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