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.scripps.edu [mailto:owner-amber.scripps.edu] On Behalf
> Of Piotr Cieplak
> Sent: Friday, May 02, 2008 1:30 PM
> To: amber.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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Received on Sun May 04 2008 - 06:07:46 PDT
