Re: Cascade MDFF

From: Ryan McGreevy (
Date: Thu Mar 09 2017 - 08:25:56 CST

First, make sure you are running volutil on the original density map, and
not the potential you get from the griddx command. Second, the volutil
command won't work properly if your map is non-orthogonal.

On Thu, Mar 9, 2017 at 2:38 AM Luba Simhaev <>

> Hi all NAMD users,
> I'm trying to run cascade MDFF. For this purpose I have to generate maps
> with lower resolution from the original map with the volutil command in vmd
> using various sigma values. If I understand correctly, in case of sigma=0
> it should return the original potential map, and and in case of sigma>0 ,
> it should returns smoothened maps (with more density regions).
> Actually, the situation is opposite: when I increasing the sigma value
> there are less density regions.
> Can anyone please help me to solve it?
> Thanks,
> Luba
> --
> *Luba Simhaev*
> *PhD Candidate*
> *Chemistry **Department*
> *Bar-Ilan University*

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