[gmx-users] Coul-LR

pascal.baillod at epfl.ch pascal.baillod at epfl.ch
Mon Apr 24 11:12:58 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.. In PME, it 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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