On Wed, Apr 18, 2012, Lorenzo Gontrani wrote:
>
> I am trying to rescale the ab initio
> charges (calculated in vacuo for the free ion) by a given percentage
> (for instance, 0.9, 0.8 and 0.7). I thought that the same effect could
> be obtained by using a dielectric constant in the simulation, e. g.
> eps=1.5625 if I scale by 0.8; 1/(0.8*0.8)=1.5625.
The variable you want here is dielc: see line 890 of rdparm.F90 in the sander
subdirectory: it just does scales the charges in the input file immediately
after reading them in.
It's not clear from your email what variables you tried to change. Note that
any of the dielectric variables related to GB have no effect on non-GB
calculations.
....dac
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Received on Wed Apr 18 2012 - 05:30:04 PDT
