[gmx-users] RF excl and protein/water potential energies

pascal.baillod at epfl.ch pascal.baillod at epfl.ch
Wed Aug 29 11:09:10 CEST 2007

Dear community,

I am trying to separate potential energy contributions coming from the protein
and from water in my solvated protein system.

Dose anybody know if the term "RF excl" can be computed / written separately
for protein / water atoms? I would be interested in the "RF excl" contributions
coming from the protein only.. Are there RF-excl corrections for intra-molecular
water atom interactions also, or are they limited to the "1-4" interactions of
the protein? In the first case, I guess they would not be counted anyway, with
my rigid SPC water?

Thanks for any info!


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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