Quote:

The INTEraction command does not support IMAGEs, and therefore it does not support any of the Ewald methods, either.




Is this still the case? My INTE command will print out numbers for IMNBvdw and IMELec that are equal to the values printed out by the ENER command.

It does not give any EWALD output, so I am with you there.

I just ask because I initiated a vibrant discussion in a group meeting about whether or not INTE is compatible with Images (me saying it was not) and ultimately lost out by the end when I went back to my desk and tested it myself.


Code:
 CHARMM>     ener
... ...
ENER ENR: Eval# ENERgy Delta-E GRMS
ENER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers
ENER CROSS: CMAPs
ENER EXTERN: VDWaals ELEC HBONds ASP USER
ENER IMAGES: IMNBvdw IMELec IMHBnd RXNField EXTElec
ENER EWALD: EWKSum EWSElf EWEXcl EWQCor EWUTil
---------- --------- --------- --------- --------- ---------
ENER> 0 -22634.53562 0.00000 13.41373
ENER INTERN> 14.82699 33.83666 9.38863 23.28612 5.52573
ENER CROSS> -2.18922
ENER EXTERN> 2346.81491 -20141.28703 0.00000 0.00000 0.00000
ENER IMAGES> 46.06798 -1545.30691 0.00000 0.00000 0.00000
ENER EWALD> 288.10814-163457.27922 159743.67161 0.00000 0.00000
---------- --------- --------- --------- --------- ---------

CHARMM> inte sele all end
SELRPN> 7010 atoms have been selected out of 7010
INTER: Normal Atom Nonbondselected 2643537 from a total of 2643537
VEHEAP> Expanding heap size by 5734400 words.
INTER: Image Nonbond List selected 1021584 from a total of 1021584
INTE ENR: Eval# ENERgy Delta-E GRMS
INTE INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers
INTE CROSS: CMAPs
INTE EXTERN: VDWaals ELEC HBONds ASP USER
INTE IMAGES: IMNBvdw IMELec IMHBnd RXNField EXTElec
---------- --------- --------- --------- --------- ---------
INTE> 1 -19209.03615 -3425.49947 11.83351
INTE INTERN> 14.82699 33.83666 9.38863 23.28612 5.52573
INTE CROSS> -2.18922
INTE EXTERN> 2346.81491 -20141.28703 0.00000 0.00000 0.00000
INTE IMAGES> 46.06798 -1545.30691 0.00000 0.00000 0.00000
---------- --------- --------- --------- --------- ---------




Just trying to verify that I understand what I am doing as best I can.


Joshua Ward Graduate Student Purdue University Department of Medicinal Chemistry and Pharmacology