[gmx-developers] Coul-LR in PME and in Reaction Field

pascal.baillod at epfl.ch pascal.baillod at epfl.ch
Thu Apr 27 15:03:18 CEST 2006

Hi everybody!

Some more electrostatic questions, if I may..

1) I think I understood the meaning of the coul-LR term now, but would like to
be sure.. The Coul-LR term is only printed in PME runs if rcoul > rlist. In PME,
coul-LR would be the (short range) real sum term computed between rlist and
rcoul, whereas interactions after rcoul would be computed in reciprocal space,
in a term that is only computed for the entire system (coul. recipr.). Therefore
it is not possible to get coul. recipr. for part of the system..

2) Would coul-LR be the long range "interaction to dielectric x environment"
contribution, in the reaction field method? 

Thank you very much for your help!!


Pascal Baillod (PhD student) 
Swiss Federal Institute of Technology EPFL	        Tel: +41-(0)21-693-0322
Institute of Chemical Sciences and Engineering ,	Fax: +41-(0)21-693-0320
Laboratory of Computational Chemistry and Biochemistry	pascal.baillod at epfl.ch
Room BCH 4121, Avenue Forel,	                        http://lcbcpc21.epfl.ch
CH-1015 Lausanne	

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