Hi
I run the test sodium_gibbs_pme (which is included in amber6).
I am getting the same output file as in the distribution with
INTPRT=1.
However, I do not understand why if I run the test with INTPRT=0
the free energy of charging the Na+ ion is zero.
The manual says that INTPRT =0 means that no intra-perturbed
group energies are accumulated. How are groups defined in AMBER?
Is water one group and Na+ another?
The manual also says that INTPRT=1 considers intra-pert. group
non-bond energies except 1-4's . What are 1-4's?
If I want to take into account all the water interactions, should I choose
INTPRT=4 or 5?
Thanks, Marcela
Received on Mon Oct 30 2000 - 11:19:19 PST
