RE: [ESPResSo-devel] Default configuration

[Limbach, Hans Joerg, LAUSANNE, NRC-FS]

Fine with me,
hanjo 

> -----Original Message-----
> From: address@hidden 
> [mailto:address@hidden On 
> Behalf Of Olaf Lenz
> Sent: mercredi, 4. juillet 2007 11:07
> To: Espresso developers
> Subject: [ESPResSo-devel] Default configuration
> 
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> 
> Hello!
> 
> As ESPResSo is currently on the edge of becoming more user 
> oriented (new mailing lists, User's Guide, changed 
> download...), Kai has suggested that we should extend the 
> default configuration of ESPResSo, i.e. the configuration 
> that is used when no myconfig-file has been prepared.
> Currently, only the features ELECTROSTATICS and LENNARD_JONES 
> are activated in this case, which allows only for the most 
> basic simulations to be performed.
> 
> I would propose to use the following features in a new, 
> extended default
> configuration:
> /* global features */
> #define PARTIAL_PERIODIC
> #define ELECTROSTATICS
> #define EXTERNAL_FORCES
> #define CONSTRAINTS
> #define EXCLUSIONS
> #define COMFORCE
> #define COMFIXED
> #define NPT
> 
> /* potentials */
> #define TABULATED
> #define LENNARD_JONES
> #define LENNARD_JONES_GENERIC
> #define MORSE
> #define LJCOS
> #define LJCOS2
> #define BUCKINGHAM
> #define SOFT_SPHERE
> #define BOND_ANGLE_HARMONIC
> 
> #define MPI_CORE
> #define FORCE_CORE
> 
> Does anyone object to making this the new default configuration?
> 
> Best regards
>       Olaf
> 
> 
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