PC GAMESS-related discussion club

Rigid Body PES Scans

Adam Sykes
adam.sykes@liv.ac.uk

I am trying to perform a calculation in which two water molecules are held in rigid conformations, i.e. HOH angle and OH lengths fixed, but the two water molecules are allowed to move relative to each other.  

The calculation should then optimized the orientation and distance between the two bodies.

I can't seem to get the correct constraints setup.  I have tried frezing one with IFRZAT(1) and fixing the bonds and angles of the other using IFZMAT(1), but with little success.  I want to avoid z-matrices, and would prefer DLC coords if possible.

This calculation may also be expanded to a larger interacting body with water, so avoiding fixing all bonds, angles and dihedrals, instead of fixing atomic positions of the larger body, would be preferable.  This would then be used for optimizing partial charges via water interactions, for CHARMM parameterization.

Thank you for your help,

Adam Sykes

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