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#323 - 01/20/09 08:11 AM Re: interaction-energy.inp [Re: zee]
lennart Online   content

Forum Member

Registered: 09/25/03
Posts: 4741
Loc: ~ 59N, 15E
Well, the energy command calculates all the energy terms, but the INTEraction_energy command does not, if that is what you tried to check.
_________________________
Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden

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#21833 - 08/25/09 02:00 PM Re: interaction-energy.inp [Re: lennart]
beginner Offline
Forum Member

Registered: 07/19/04
Posts: 165
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.

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#21835 - 08/25/09 03:15 PM Re: interaction-energy.inp [Re: beginner]
lennart Online   content

Forum Member

Registered: 09/25/03
Posts: 4741
Loc: ~ 59N, 15E
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.
_________________________
Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden

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#34486 - 10/13/14 09:24 AM Re: interaction-energy.inp [Re: lennart]
RobertoP Offline
Forum Member

Registered: 10/13/14
Posts: 10
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

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#34487 - 10/13/14 10:09 AM Re: interaction-energy.inp [Re: lennart]
lennart Online   content

Forum Member

Registered: 09/25/03
Posts: 4741
Loc: ~ 59N, 15E
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.
_________________________
Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden

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