[gmx-developers] pppm

[Anton Feenstra]

Hi,


A while ago, David asked if anyone is still using PPPM. I just came 
across a reason not to remove it from the code. I'm comparing several 
simulation setups across Amber, Gromacs and Gromos, in forcefield as 
well as software. Amber features ewald (PME), but Gromos doesn't and 
Gromos users use P3M in stead. If only for sake of comparisons, it may 
be good to have it still in Gromacs as well (although, one may expect 
ewald or PME to make it into mainstream Gromos as well...).

Now we're on the issue, what is the basic difference between PPPM and 
Ewald? Can one expect systematic differences between them, or should the 
results in principle be identical?

Finally, does anyone have a viable set of parameters for PPPM that I 
could have a look at?


-- 
Groetjes,

Anton

* NOTE: New Phone & Fax numbers (below) *

  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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| \_/ \_/ | | | Tel: +31 20 59 87608 - Fax: +31 20 59 87610           |
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