[gmx-users] SPC vs TIP3P

[David van der Spoel]

On Fri, 2003-04-25 at 14:50, Marcos Villarreal wrote:
> 
> Dear all,
> 
> I'm getting some strange values for the electrostatic energies when comparing 
> SPC with TIP3P using PME.
> 
> Model		elec. ener. per molecule
> TIP3P		-895 
> SPC		-48  
maybe tip3p topology has settle but no exclusions. compare .itp files
         
> 
> I Think that they should be quite similar since the charges are not so 
> different.
> 
> PD:
> If someone wants to have a look at this, I've attached the top and some 
> scripts I've used. (It will only take you 5 min to rerun)
> 
> 
> Thanks in advance,
> 
> -- 
> Marcos Villarreal
> Grupo de Biofisica
> Departamento de Quimica Biologica - CIQUIBIC.
> Universidad Nacional de Cordoba.
> Cordoba. Argentina.
> http://www.fcq.unc.edu.ar/ciquibic
-- 
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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