[gmx-users] cutoffs/PME

David van der Spoel spoel at xray.bmc.uu.se
Fri Sep 12 11:51:02 CEST 2003

On Fri, 2003-09-12 at 11:47, Andrey V Golovin wrote:
> Dear T.,
> Thursday, September 11, 2003, 5:46:18 PM, you wrote:
> TZ>  hi all,
> TZ> i wonder if someone can give me references where GROMOS and/or GROMACS ff
> TZ> were used and the influence of different cutoffs on a lipid
> TZ> bilayer properties (like area per lipid, Scd... ) were studied??
> Actually a tried to assemble bilayer from random lipid mixture with
> PME and Cutt-off and only using PME a was successful. I used FF params
> from tielman site. Yes probably you right it could be FF depended BUT
> i think it's much better to use PME in membrane simulations.
That's very interesting, and it show how important the Long range
interactions are.

On the other hand there have been some reports of simulations of
freezing of water to ice, all done with cut-offs. These can not be
reproduced with PME, leading me to believe that in this case the
freezing is an artefact... 
Groeten, David.
Dr. David van der Spoel, 	Dept. of Cell & Mol. Biology
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

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