[gmx-users] cutoffs/PME

[Xavier Periole]

Sorry I meant a increase ... when using PME 

peter is right.

XAvier

----- Original Message ----- 
From: "Xavier Periole" <Xavier.Periole at physbio.mssm.edu>
To: <gmx-users at gromacs.org>
Sent: Thursday, September 11, 2003 3:52 AM
Subject: Re: [gmx-users] cutoffs/PME


> 
> Yes, that what I observed also: decrease of the surface area when
> switching from cutoff to PME. It is also dependent of the size of your
> patch.
> 
> Why would you expect an increase ?
> 
> XAvier
> 
> 
> On Thursday, September 11, 2003, at 09:46  am, T. Zaraiskaya wrote:
> 
> >  hi all,
> >
> > i wonder if someone can give me references where GROMOS and/or GROMACS 
> > ff
> > were used and the influence of different cutoffs on a lipid
> > bilayer properties (like area per lipid, Scd... ) were studied??
> >
> > my simulations show that switching from twin-range
> > cutoff to PME results
> > in a decrease of surface area.  i would expect that
> > area will increase. Or is it a ff dependent?
> >
> > thanks,
> >
> >
> > --
> > ====================================
> > Tanya Zaraiskaya
> > Physics Department
> > University of Guelph
> > Guelph, ON, N1G 2W1
> > CANADA
> > email:tz at physics.uoguelph.ca
> > phone:(519)824-4120 x58346.
> >
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