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Joined: Aug 2010
Posts: 6
C
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C
Joined: Aug 2010
Posts: 6
Hello,

I am having difficulties generating the energies and 1-4 interactions of my simulation using the command:

COOR DISTance ENERGY CUT 5.0 NONONbonds NOEXclusions 14EXCLusions - SELE RESID 55 END SELE ALL END

the output file says:

CHARMM> COOR DISTance ENERGY CUT 5.0 NONONbonds NOEXclusions 14EXCLusions SELE RESID 55 END SEL E ALL END
SELRPN> 17 atoms have been selected out of 2234
SELRPN> 2234 atoms have been selected out of 2234

DISTANCES FOR SELECTED ATOMS
TOTAL EXCLUSION COUNT = 17
TOTAL 1-4 EXCLUSIONS = 0
TOTAL NON-EXCLUSIONS = 933
TOTAL VDW REPULSIVE ENERGY = 0.0000
TOTAL VDW ENERGY = 0.0000
TOTAL ELECTROSTATIC ENERGY = 0.0000


any ideas?

Joined: Sep 2003
Posts: 8,605
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rmv Offline
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You must first build the nonbond lists with a command such as ENERGY or UPDATE before using the ENERGY keyword of COOR DIST.


Rick Venable
computational chemist


Moderated by  BRBrooks, lennart, rmv 

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