From: chris liopiri (liopiri_at_hotmail.co.uk)
Date: Wed Mar 28 2012 - 04:59:36 CDT
I am using the loadforces within the calcforces procedure to print the force acting on each atom in a step. I was wondering if there is a way of printing separately
the forces coming from the bonded and non bonded terms.
I have seen the pairInteraction module to print the pair interaction between two groups. So if I have a number N of atoms I could have as group1 one atom i and as group2 the atoms
N-i. In this way I can have the force acting on i due to the pair interaction with the rest of the atoms.
If the number N is very large I will have a very large script and a lot of work to set flags to files e.t.h.
Is there any other way of doing this?
Many thanks on advance,
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