[apbs-users] Intermolecular Coulombic ionteraction host-guest

[BOSISIO Stefano]

Hi all,

I am newbie of APBS and its tools. I would like to calculate the intermolecular Coulombic interaction between a host and a  guest

Is it right to use apbs/tools/manip/coulomb to get the right answer?

Thank you

Best wishes,

Stefano

[Nathan Baker]

Hello --

Yes, that's the right tool to use.  Note that you'll need to perform 3 calculations (complex - protein1 - protein2).

Good luck,

Nathan

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[BOSISIO Stefano]

Thank you for your help

Subtractions are due to self terms inclusions in the complex calculation?

Best wishes

Stefano

[Nathan Baker]

Hi --

The subtractions are required to eliminate the effect of interactions within the same protein.

Thanks,

Nathan