[gmx-users] SPC vs TIP3P

Erik Lindahl lindahl at stanford.edu
Fri Apr 25 18:19:01 CEST 2003


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.



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 
>>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.

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