CHARMM Development Project Forums CHARMM Community Script Archive interaction-energy.inp

Well, the energy command calculates all the energy terms, but the INTEraction_energy command does not, if that is what you tried to check.

sorry if this is very naive question.

The unit of energy term is kcal/mol.

In case, we calculated the interaction energy between different molecules with this script (i.e. peptide lipid interaction). The results will be kcal/mol of peptide or kcal/mol of lipid.

Thank you for your support.

kcal/(mol of your system); divide the printed value by Avogadro's number and you have the energy in kcal for exactly the system defined by your selections in the interaction energy command.

Hi Lennart,
I'd like to calculate the energy of interaction between ligand/receptor. I used a .CRD file as input of your script but this error occured:

CHARMM> READ COORDINATES CARD FREE UNIT 13
SPATIAL COORDINATES BEING READ FROM UNIT 13

***** LEVEL 0 WARNING FROM *****
***** Cannot append to full set
******************************************
BOMLEV ( 0) IS REACHED - TERMINATING. WRNLEV IS 5

Is it possible to modify your script in order to use my .CRD as input?

Thanks in advance

RobertoP

Please show full input and output; it seems that you have not generated a PSF. The answer to your question is: Maybe. It depends on what is in your coordinate file.