feenstra at few.vu.nl
Wed Apr 27 09:39:13 CEST 2005
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?
* NOTE: New Phone & Fax numbers (below) *
| | |
| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
|( | )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands |
| \_/ \_/ | | | Tel: +31 20 59 87608 - Fax: +31 20 59 87610 |
| | Feenstra at few.vu.nl - www.few.vu.nl/~feenstra/ |
| | "If You See Me Getting High, Knock Me Down" (RHCP) |
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