[gmx-users] SPC vs TIP3P

[Erik Lindahl]

Hi,

David is right there - it won't affect forces since the molecule is 
rigid, but to get the right energy you might want to copy the exclusions 
section from the SPC file.

Cheers,

Erik

David van der Spoel wrote:

>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
>>

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